Crystallography Open Database

Result : There are 1045 entries in the selection

You can download the COD numbers of the selection as a text file

You can download all files as a single ZIP archive

We are displaying first 300 results.

Searching journal of publication like 'IUCrJ'

COD ID: 1513566
CIF file

HKL data

 Formula: - C10 H10 N4 O2 -
Comments: Poulain, Agnieszka; Wenger, Emmanuel; Durand, Pierrick; Jarzembska, Katarzyna N.; Kamiński, Radosław; Fertey, Pierre; Kubicki, Maciej; Lecomte, Claude Anharmonicity and isomorphic phase transition: a multi-temperature X-ray single-crystal and powder diffraction study of 1-(2'-aminophenyl)-2-methyl-4-nitroimidazole IUCrJ 1(2) (2014) 110-118
Space group: P 1 21/c 1
Cell volume: 2039.77
Cell parameters: 11.0104; 10.0398; 18.604; 90; 97.32; 90;  

COD ID: 1513567
CIF file Formula: - C10 H10 N4 O2 -
Comments: Poulain, Agnieszka; Wenger, Emmanuel; Durand, Pierrick; Jarzembska, Katarzyna N.; Kamiński, Radosław; Fertey, Pierre; Kubicki, Maciej; Lecomte, Claude Anharmonicity and isomorphic phase transition: a multi-temperature X-ray single-crystal and powder diffraction study of 1-(2'-aminophenyl)-2-methyl-4-nitroimidazole IUCrJ 1(2) (2014) 110-118
Space group: P 1 21/c 1
Cell volume: 2014.7
Cell parameters: 10.978; 10.006; 18.488; 90; 97.223; 90;  

COD ID: 1513568
CIF file Formula: - C10 H10 N4 O2 -
Comments: Poulain, Agnieszka; Wenger, Emmanuel; Durand, Pierrick; Jarzembska, Katarzyna N.; Kamiński, Radosław; Fertey, Pierre; Kubicki, Maciej; Lecomte, Claude Anharmonicity and isomorphic phase transition: a multi-temperature X-ray single-crystal and powder diffraction study of 1-(2'-aminophenyl)-2-methyl-4-nitroimidazole IUCrJ 1(2) (2014) 110-118
Space group: P 1 21/c 1
Cell volume: 2070.5
Cell parameters: 11.047; 10.129; 18.652; 90; 97.223; 90;  

COD ID: 1513569
CIF file Formula: - C44 H40 N6 O4 -
Comments: Dubey, Ritesh; Pavan, Mysore S.; Guru Row, Tayur N.; Desiraju, Gautam R. Crystal landscape in the orcinol:4,4'-bipyridine system: synthon modularity, polymorphism and transferability of multipole charge density parameters IUCrJ 1(1) (2014) 8-18
Space group: P -1
Cell volume: 910.38
Cell parameters: 8.7711; 10.0113; 12.0057; 67.978; 78.03; 69.224;  

COD ID: 1513570
CIF file

HKL data

 Formula: - C44 H40 N6 O4 -
Comments: Dubey, Ritesh; Pavan, Mysore S.; Guru Row, Tayur N.; Desiraju, Gautam R. Crystal landscape in the orcinol:4,4'-bipyridine system: synthon modularity, polymorphism and transferability of multipole charge density parameters IUCrJ 1(1) (2014) 8-18
Space group: P 1 21/n 1
Cell volume: 5500.2
Cell parameters: 9.2233; 36.2938; 16.5853; 90; 97.827; 90;  

COD ID: 1513572
CIF file Formula: - C44 H40 N6 O4 -
Comments: Dubey, Ritesh; Pavan, Mysore S.; Guru Row, Tayur N.; Desiraju, Gautam R. Crystal landscape in the orcinol:4,4'-bipyridine system: synthon modularity, polymorphism and transferability of multipole charge density parameters IUCrJ 1(1) (2014) 8-18
Space group: P 1 21/n 1
Cell volume: 1851
Cell parameters: 9.0828; 12.3446; 16.6095; 90; 96.32; 90;  

COD ID: 1513573
CIF file Formula: - C44 H40 N6 O4 -
Comments: Dubey, Ritesh; Pavan, Mysore S.; Guru Row, Tayur N.; Desiraju, Gautam R. Crystal landscape in the orcinol:4,4'-bipyridine system: synthon modularity, polymorphism and transferability of multipole charge density parameters IUCrJ 1(1) (2014) 8-18
Space group: P 1 21/n 1
Cell volume: 1861.08
Cell parameters: 9.118; 12.3427; 16.64; 90; 96.381; 90;  

COD ID: 1513574
CIF file Formula: - C44 H40 N6 O4 -
Comments: Dubey, Ritesh; Pavan, Mysore S.; Guru Row, Tayur N.; Desiraju, Gautam R. Crystal landscape in the orcinol:4,4'-bipyridine system: synthon modularity, polymorphism and transferability of multipole charge density parameters IUCrJ 1(1) (2014) 8-18
Space group: P 1 21/n 1
Cell volume: 1893.04
Cell parameters: 9.1938; 12.3828; 16.7311; 90; 96.358; 90;  

COD ID: 1513575
CIF file Formula: - C44 H40 N6 O4 -
Comments: Dubey, Ritesh; Pavan, Mysore S.; Guru Row, Tayur N.; Desiraju, Gautam R. Crystal landscape in the orcinol:4,4'-bipyridine system: synthon modularity, polymorphism and transferability of multipole charge density parameters IUCrJ 1(1) (2014) 8-18
Space group: P 1 21/n 1
Cell volume: 5465.9
Cell parameters: 9.2118; 36.2075; 16.5458; 90; 97.923; 90;  

COD ID: 1513576
CIF file Formula: - C17 H16 N2 O2 -
Comments: Dubey, Ritesh; Pavan, Mysore S.; Guru Row, Tayur N.; Desiraju, Gautam R. Crystal landscape in the orcinol:4,4'-bipyridine system: synthon modularity, polymorphism and transferability of multipole charge density parameters IUCrJ 1(1) (2014) 8-18
Space group: P 1 21/c 1
Cell volume: 5833
Cell parameters: 17.8201; 8.3288; 39.3222; 90; 91.901; 90;  

COD ID: 1513577
CIF file

HKL data

 Formula: - C6 H4 Cl2 O -
Comments: Mukherjee, Arijit; Desiraju, Gautam R. Halogen bonds in some dihalogenated phenols: applications to crystal engineering IUCrJ 1(1) (2014) 49-60
Space group: I 41/a :2
Cell volume: 2588.9
Cell parameters: 26.127; 26.127; 3.7926; 90; 90; 90;  

COD ID: 1513578
CIF file Formula: - C6 H4 Cl2 O -
Comments: Mukherjee, Arijit; Desiraju, Gautam R. Halogen bonds in some dihalogenated phenols: applications to crystal engineering IUCrJ 1(1) (2014) 49-60
Space group: I 41/a :2
Cell volume: 2615.6
Cell parameters: 26.186; 26.186; 3.8144; 90; 90; 90;  

COD ID: 1513579
CIF file Formula: - C6 H4 Cl2 O -
Comments: Mukherjee, Arijit; Desiraju, Gautam R. Halogen bonds in some dihalogenated phenols: applications to crystal engineering IUCrJ 1(1) (2014) 49-60
Space group: I 41/a :2
Cell volume: 2654.7
Cell parameters: 26.251; 26.251; 3.8524; 90; 90; 90;  

COD ID: 1513580
CIF file Formula: - C6 H4 Br Cl O -
Comments: Mukherjee, Arijit; Desiraju, Gautam R. Halogen bonds in some dihalogenated phenols: applications to crystal engineering IUCrJ 1(1) (2014) 49-60
Space group: I 41/a :2
Cell volume: 2709.8
Cell parameters: 26.419; 26.419; 3.8824; 90; 90; 90;  

COD ID: 1513581
CIF file Formula: - C6 H4 Br Cl O -
Comments: Mukherjee, Arijit; Desiraju, Gautam R. Halogen bonds in some dihalogenated phenols: applications to crystal engineering IUCrJ 1(1) (2014) 49-60
Space group: I 41/a :2
Cell volume: 2732.7
Cell parameters: 26.465; 26.465; 3.9017; 90; 90; 90;  

COD ID: 1513582
CIF file Formula: - C6 H4 Br Cl O -
Comments: Mukherjee, Arijit; Desiraju, Gautam R. Halogen bonds in some dihalogenated phenols: applications to crystal engineering IUCrJ 1(1) (2014) 49-60
Space group: I 41/a :2
Cell volume: 2816
Cell parameters: 26.65; 26.65; 3.965; 90; 90; 90;  

COD ID: 1513583
CIF file Formula: - C6 H4 Br Cl O -
Comments: Mukherjee, Arijit; Desiraju, Gautam R. Halogen bonds in some dihalogenated phenols: applications to crystal engineering IUCrJ 1(1) (2014) 49-60
Space group: P 1 21/c 1
Cell volume: 678.8
Cell parameters: 11.457; 4.1113; 15.233; 90; 108.905; 90;  

COD ID: 1513584
CIF file Formula: - C6 H4 Cl I O -
Comments: Mukherjee, Arijit; Desiraju, Gautam R. Halogen bonds in some dihalogenated phenols: applications to crystal engineering IUCrJ 1(1) (2014) 49-60
Space group: P 1 21/c 1
Cell volume: 724
Cell parameters: 11.222; 4.263; 15.81; 90; 106.933; 90;  

COD ID: 1513585
CIF file Formula: - C6 H4 Cl I O -
Comments: Mukherjee, Arijit; Desiraju, Gautam R. Halogen bonds in some dihalogenated phenols: applications to crystal engineering IUCrJ 1(1) (2014) 49-60
Space group: P 1 21/c 1
Cell volume: 731.2
Cell parameters: 11.242; 4.286; 15.87; 90; 107.016; 90;  

COD ID: 1513586
CIF file Formula: - C6 H4 Cl I O -
Comments: Mukherjee, Arijit; Desiraju, Gautam R. Halogen bonds in some dihalogenated phenols: applications to crystal engineering IUCrJ 1(1) (2014) 49-60
Space group: P 1 21/c 1
Cell volume: 740
Cell parameters: 11.26; 4.321; 15.88; 90; 106.74; 90;  

COD ID: 1513587
CIF file Formula: - C6 H4 Br2 O -
Comments: Mukherjee, Arijit; Desiraju, Gautam R. Halogen bonds in some dihalogenated phenols: applications to crystal engineering IUCrJ 1(1) (2014) 49-60
Space group: P 1 21/c 1
Cell volume: 700.5
Cell parameters: 11.169; 4.2067; 14.911; 90; 91.07; 90;  

COD ID: 1513588
CIF file Formula: - C7 H3 Cl3 O3 -
Comments: Mukherjee, Arijit; Desiraju, Gautam R. Halogen bonds in some dihalogenated phenols: applications to crystal engineering IUCrJ 1(1) (2014) 49-60
Space group: P 1 21/c 1
Cell volume: 834.1
Cell parameters: 4.9531; 24.02; 8.007; 90; 118.88; 90;  

COD ID: 1513589
CIF file Formula: - C7 H3 Cl3 O3 -
Comments: Mukherjee, Arijit; Desiraju, Gautam R. Halogen bonds in some dihalogenated phenols: applications to crystal engineering IUCrJ 1(1) (2014) 49-60
Space group: P 1 21/c 1
Cell volume: 843.8
Cell parameters: 4.9712; 24.094; 8.0459; 90; 118.884; 90;  

COD ID: 1513590
CIF file Formula: - C7 H3 Cl3 O3 -
Comments: Mukherjee, Arijit; Desiraju, Gautam R. Halogen bonds in some dihalogenated phenols: applications to crystal engineering IUCrJ 1(1) (2014) 49-60
Space group: P 1 21/c 1
Cell volume: 855.9
Cell parameters: 4.979; 24.298; 8.0971; 90; 119.108; 90;  

COD ID: 1513591
CIF file Formula: - C7 H5 Cl O2 -
Comments: Mukherjee, Arijit; Desiraju, Gautam R. Halogen bonds in some dihalogenated phenols: applications to crystal engineering IUCrJ 1(1) (2014) 49-60
Space group: P -1
Cell volume: 331.03
Cell parameters: 3.8017; 6.1607; 14.208; 92.417; 94.718; 92.286;  

COD ID: 1513592
CIF file Formula: - C7 H5 Cl O2 -
Comments: Mukherjee, Arijit; Desiraju, Gautam R. Halogen bonds in some dihalogenated phenols: applications to crystal engineering IUCrJ 1(1) (2014) 49-60
Space group: P -1
Cell volume: 333.63
Cell parameters: 3.8208; 6.1785; 14.209; 92.591; 94.866; 91.978;  

COD ID: 1513593
CIF file Formula: - C7 H5 Cl O2 -
Comments: Mukherjee, Arijit; Desiraju, Gautam R. Halogen bonds in some dihalogenated phenols: applications to crystal engineering IUCrJ 1(1) (2014) 49-60
Space group: P -1
Cell volume: 341.2
Cell parameters: 3.8686; 6.227; 14.243; 92.794; 95.149; 91.493;  

COD ID: 1542771
CIF file

Original IUCr paper

 Formula: - C36 H30 B Cl F4 N2 O2 P2 Ru -
Comments: Casaretto, Nicolas; Pillet, Sebastien; Bendeif, El Eulmi; Schaniel, Dominik; Gallien, Anna K. E.; Klüfers, Peter; Woike, Theo Multiple light-induced NO linkage isomers in the dinitrosyl complex [RuCl(NO)~2~(PPh~3~)~2~]BF~4~ unravelled by photocrystallographic and IR analysis IUCrJ 2(1) (2015) 35-44
Space group: P 1 21/c 1
Cell volume: 3419.8
Cell parameters: 19.0673; 9.8391; 20.5654; 90; 117.58; 90;  

COD ID: 1542772
CIF file Formula: - C4 H12 K Na O10 -
Comments: Mo, Frode; Mathiesen, Ragnvald H.; Beukes, Jon Are; Vu, Khanh Minh Rochelle salt ‒ a structural reinvestigation with improved tools. I. The high-temperature paraelectric phase at 308K IUCrJ 2(1) (2015) 19-28
Space group: P 21 21 2
Cell volume: 1065.31
Cell parameters: 11.9247; 14.3066; 6.2444; 90; 90; 90;  

COD ID: 1542773
CIF file Formula: - C61 H40 Ag4 F28 N4 O8 -
Comments: Wright, James S.; Vitórica-Yrezábal, Iñigo J.; Adams, Harry; Thompson, Stephen P.; Hill, Adrian H.; Brammer, Lee Solvent-vapour-assisted pathways and the role of pre-organization in solid-state transformations of coordination polymers IUCrJ 2(2) (2015) 188-197
Space group: P -1
Cell volume: 1637.3
Cell parameters: 10.6531; 11.2628; 14.4311; 72.401; 86.598; 82.882;  

COD ID: 1542774
CIF file Formula: - C28 H18 Ag2 F14 N2 O4 -
Comments: Wright, James S.; Vitórica-Yrezábal, Iñigo J.; Adams, Harry; Thompson, Stephen P.; Hill, Adrian H.; Brammer, Lee Solvent-vapour-assisted pathways and the role of pre-organization in solid-state transformations of coordination polymers IUCrJ 2(2) (2015) 188-197
Space group: P 1 21/c 1
Cell volume: 3095.07
Cell parameters: 11.1146; 22.7107; 13.2046; 90; 111.785; 90;  

COD ID: 1542775
CIF file Formula: - C28 H18 Ag2 F14 N2 O4 -
Comments: Wright, James S.; Vitórica-Yrezábal, Iñigo J.; Adams, Harry; Thompson, Stephen P.; Hill, Adrian H.; Brammer, Lee Solvent-vapour-assisted pathways and the role of pre-organization in solid-state transformations of coordination polymers IUCrJ 2(2) (2015) 188-197
Space group: P 1 21/c 1
Cell volume: 3146.5
Cell parameters: 11.375; 22.5963; 13.346; 90; 113.472; 90;  

COD ID: 1542776
CIF file Formula: - C20 H8 Ag2 F14 N2 O4 -
Comments: Wright, James S.; Vitórica-Yrezábal, Iñigo J.; Adams, Harry; Thompson, Stephen P.; Hill, Adrian H.; Brammer, Lee Solvent-vapour-assisted pathways and the role of pre-organization in solid-state transformations of coordination polymers IUCrJ 2(2) (2015) 188-197
Space group: C 1 2/c 1
Cell volume: 4780
Cell parameters: 27.578; 9.267; 21.211; 90; 118.142; 90;  

COD ID: 1542777
CIF file Formula: - C20 H8 Ag2 F14 N2 O4 -
Comments: Wright, James S.; Vitórica-Yrezábal, Iñigo J.; Adams, Harry; Thompson, Stephen P.; Hill, Adrian H.; Brammer, Lee Solvent-vapour-assisted pathways and the role of pre-organization in solid-state transformations of coordination polymers IUCrJ 2(2) (2015) 188-197
Space group: P -1
Cell volume: 1241.4
Cell parameters: 10.782; 11.006; 12.54; 71.569; 76.089; 62.229;  

COD ID: 1542778
CIF file Formula: - C62.275 H42.55 Ag4 F28 N4 O8 -
Comments: Wright, James S.; Vitórica-Yrezábal, Iñigo J.; Adams, Harry; Thompson, Stephen P.; Hill, Adrian H.; Brammer, Lee Solvent-vapour-assisted pathways and the role of pre-organization in solid-state transformations of coordination polymers IUCrJ 2(2) (2015) 188-197
Space group: P -1
Cell volume: 1621.6
Cell parameters: 10.6658; 11.2395; 14.325; 72.054; 86.608; 83.149;  

COD ID: 1542779
CIF file Formula: - C54 H42 N2 O8 Zn2 -
Comments: Nalla, Venkatram; Medishetty, Raghavender; Wang, Yue; Bai, Zhaozhi; Sun, Handong; Wei, Ji.; Vittal, Jagadese J. Second harmonic generation from the `centrosymmetric' crystals IUCrJ 2(3) (2015) 317-321
Space group: C 1 c 1
Cell volume: 4507.9
Cell parameters: 24.843; 12.245; 15.7202; 90; 109.498; 90;  

COD ID: 1542780
CIF file Formula: - C54 H42 N2 O8 Zn2 -
Comments: Nalla, Venkatram; Medishetty, Raghavender; Wang, Yue; Bai, Zhaozhi; Sun, Handong; Wei, Ji.; Vittal, Jagadese J. Second harmonic generation from the `centrosymmetric' crystals IUCrJ 2(3) (2015) 317-321
Space group: C 1 c 1
Cell volume: 4467.2
Cell parameters: 24.746; 12.2117; 15.6525; 90; 109.192; 90;  

COD ID: 1542781
CIF file Formula: - C54 H42 N2 O8 Zn2 -
Comments: Nalla, Venkatram; Medishetty, Raghavender; Wang, Yue; Bai, Zhaozhi; Sun, Handong; Wei, Ji.; Vittal, Jagadese J. Second harmonic generation from the `centrosymmetric' crystals IUCrJ 2(3) (2015) 317-321
Space group: C 1 c 1
Cell volume: 4503
Cell parameters: 24.817; 12.241; 15.714; 90; 109.39; 90;  

COD ID: 1542782
CIF file Formula: - C54 H42 N2 O8 Zn2 -
Comments: Nalla, Venkatram; Medishetty, Raghavender; Wang, Yue; Bai, Zhaozhi; Sun, Handong; Wei, Ji.; Vittal, Jagadese J. Second harmonic generation from the `centrosymmetric' crystals IUCrJ 2(3) (2015) 317-321
Space group: C 1 c 1
Cell volume: 4418.7
Cell parameters: 24.638; 12.1718; 15.5632; 90; 108.782; 90;  

COD ID: 1542783
CIF file Formula: - C54 H42 N2 O8 Zn2 -
Comments: Nalla, Venkatram; Medishetty, Raghavender; Wang, Yue; Bai, Zhaozhi; Sun, Handong; Wei, Ji.; Vittal, Jagadese J. Second harmonic generation from the `centrosymmetric' crystals IUCrJ 2(3) (2015) 317-321
Space group: C 1 c 1
Cell volume: 4376.8
Cell parameters: 24.525; 12.1433; 15.4964; 90; 108.492; 90;  

COD ID: 1542784
CIF file Formula: - C39 H46 N6 O7 -
Comments: Dubey, Ritesh; Desiraju, Gautam R. Combinatorial selection of molecular conformations and supramolecular synthons in quercetin cocrystal landscapes: a route to ternary solids IUCrJ 2(4) (2015) 402-408
Space group: P 1 c 1
Cell volume: 1826.6
Cell parameters: 9.076; 8.9616; 22.501; 90; 93.554; 90;  

COD ID: 1542785
CIF file Formula: - C31 H34 N4 O7 -
Comments: Dubey, Ritesh; Desiraju, Gautam R. Combinatorial selection of molecular conformations and supramolecular synthons in quercetin cocrystal landscapes: a route to ternary solids IUCrJ 2(4) (2015) 402-408
Space group: P 1 21/c 1
Cell volume: 2885.7
Cell parameters: 15.831; 9.3122; 20.211; 90; 104.415; 90;  

COD ID: 1542786
CIF file Formula: - C27 H30 N2 O9 -
Comments: Dubey, Ritesh; Desiraju, Gautam R. Combinatorial selection of molecular conformations and supramolecular synthons in quercetin cocrystal landscapes: a route to ternary solids IUCrJ 2(4) (2015) 402-408
Space group: P -1
Cell volume: 1274.26
Cell parameters: 9.3506; 10.912; 13.002; 76.798; 84.048; 81.58;  

COD ID: 1542787
CIF file Formula: - C27 H30 N2 O8 -
Comments: Dubey, Ritesh; Desiraju, Gautam R. Combinatorial selection of molecular conformations and supramolecular synthons in quercetin cocrystal landscapes: a route to ternary solids IUCrJ 2(4) (2015) 402-408
Space group: P -1
Cell volume: 1266
Cell parameters: 9.3202; 10.7538; 12.9869; 79.471; 85.133; 82.377;  

COD ID: 1542788
CIF file Formula: - C29 H26 N2 O9 -
Comments: Dubey, Ritesh; Desiraju, Gautam R. Combinatorial selection of molecular conformations and supramolecular synthons in quercetin cocrystal landscapes: a route to ternary solids IUCrJ 2(4) (2015) 402-408
Space group: P -1
Cell volume: 1268.3
Cell parameters: 9.8334; 10.7098; 13.079; 102.815; 95.031; 106.846;  

COD ID: 1542789
CIF file Formula: - C29 H18 N2 O8 -
Comments: Dubey, Ritesh; Desiraju, Gautam R. Combinatorial selection of molecular conformations and supramolecular synthons in quercetin cocrystal landscapes: a route to ternary solids IUCrJ 2(4) (2015) 402-408
Space group: P -1
Cell volume: 1271.6
Cell parameters: 9.806; 10.778; 13.055; 102.833; 94.525; 106.943;  

COD ID: 1542790
CIF file Formula: - C30 H22 N3 O7 -
Comments: Dubey, Ritesh; Desiraju, Gautam R. Combinatorial selection of molecular conformations and supramolecular synthons in quercetin cocrystal landscapes: a route to ternary solids IUCrJ 2(4) (2015) 402-408
Space group: P -1
Cell volume: 1276.9
Cell parameters: 9.844; 10.636; 13.071; 98.324; 94.601; 107.947;  

COD ID: 1542791
CIF file Formula: - C45 H36 N6 O8 -
Comments: Dubey, Ritesh; Desiraju, Gautam R. Combinatorial selection of molecular conformations and supramolecular synthons in quercetin cocrystal landscapes: a route to ternary solids IUCrJ 2(4) (2015) 402-408
Space group: P -1
Cell volume: 1860.6
Cell parameters: 10.0222; 12.8756; 15.0597; 81.685; 83.118; 76.273;  

COD ID: 1542792
CIF file Formula: - C31 H28 N2 O9 -
Comments: Dubey, Ritesh; Desiraju, Gautam R. Combinatorial selection of molecular conformations and supramolecular synthons in quercetin cocrystal landscapes: a route to ternary solids IUCrJ 2(4) (2015) 402-408
Space group: P -1
Cell volume: 1367.8
Cell parameters: 10.1899; 11.6532; 13.0214; 97.351; 95.446; 115.237;  

COD ID: 1542793
CIF file Formula: - C31 H28 N2 O8 -
Comments: Dubey, Ritesh; Desiraju, Gautam R. Combinatorial selection of molecular conformations and supramolecular synthons in quercetin cocrystal landscapes: a route to ternary solids IUCrJ 2(4) (2015) 402-408
Space group: P -1
Cell volume: 1340.13
Cell parameters: 10.0381; 11.5707; 13.0194; 76.744; 84.502; 65.573;  

COD ID: 1542794
CIF file Formula: - C30 H26 N3 O8 -
Comments: Dubey, Ritesh; Desiraju, Gautam R. Combinatorial selection of molecular conformations and supramolecular synthons in quercetin cocrystal landscapes: a route to ternary solids IUCrJ 2(4) (2015) 402-408
Space group: P -1
Cell volume: 1322.2
Cell parameters: 9.9867; 11.2949; 13.04; 79.558; 85.192; 66.082;  

COD ID: 1542795
CIF file Formula: - C39 H30 N4 O7 -
Comments: Dubey, Ritesh; Desiraju, Gautam R. Combinatorial selection of molecular conformations and supramolecular synthons in quercetin cocrystal landscapes: a route to ternary solids IUCrJ 2(4) (2015) 402-408
Space group: P 1 21/c 1
Cell volume: 3165.5
Cell parameters: 18.0656; 11.6584; 16.661; 90; 115.565; 90;  

COD ID: 1542796
CIF file Formula: - C27 H20 N2 O7 -
Comments: Dubey, Ritesh; Desiraju, Gautam R. Combinatorial selection of molecular conformations and supramolecular synthons in quercetin cocrystal landscapes: a route to ternary solids IUCrJ 2(4) (2015) 402-408
Space group: C 1 2/c 1
Cell volume: 4376.1
Cell parameters: 21.831; 12.904; 15.876; 90; 101.912; 90;  

COD ID: 1542797
CIF file Formula: - C31 H30 N2 O8 -
Comments: Dubey, Ritesh; Desiraju, Gautam R. Combinatorial selection of molecular conformations and supramolecular synthons in quercetin cocrystal landscapes: a route to ternary solids IUCrJ 2(4) (2015) 402-408
Space group: P -1
Cell volume: 1336.8
Cell parameters: 9.8782; 11.5881; 13.041; 76.595; 85.792; 67.035;  

COD ID: 1542798
CIF file Formula: - C39 H34 N4 O7 -
Comments: Dubey, Ritesh; Desiraju, Gautam R. Combinatorial selection of molecular conformations and supramolecular synthons in quercetin cocrystal landscapes: a route to ternary solids IUCrJ 2(4) (2015) 402-408
Space group: P 1 21/c 1
Cell volume: 3300.2
Cell parameters: 20.028; 10.5025; 16.5786; 90; 108.851; 90;  

COD ID: 1542799
CIF file Formula: - C27 H22 N2 O7 -
Comments: Dubey, Ritesh; Desiraju, Gautam R. Combinatorial selection of molecular conformations and supramolecular synthons in quercetin cocrystal landscapes: a route to ternary solids IUCrJ 2(4) (2015) 402-408
Space group: P 1 21/c 1
Cell volume: 4569.7
Cell parameters: 13.3624; 10.554; 32.5542; 90; 95.517; 90;  

COD ID: 1542800
CIF file Formula: - C29 H26 N4 O8 -
Comments: Dubey, Ritesh; Desiraju, Gautam R. Combinatorial selection of molecular conformations and supramolecular synthons in quercetin cocrystal landscapes: a route to ternary solids IUCrJ 2(4) (2015) 402-408
Space group: P -1
Cell volume: 1327.7
Cell parameters: 10.0918; 11.4244; 13.052; 98.573; 95.19; 115.078;  

COD ID: 1542801
CIF file Formula: - C25 H18 N4 O7 -
Comments: Dubey, Ritesh; Desiraju, Gautam R. Combinatorial selection of molecular conformations and supramolecular synthons in quercetin cocrystal landscapes: a route to ternary solids IUCrJ 2(4) (2015) 402-408
Space group: C 1 2/c 1
Cell volume: 4286.2
Cell parameters: 21.647; 12.8623; 15.712; 90; 101.543; 90;  

COD ID: 1542802
CIF file Formula: - C31 H26 N2 O9 -
Comments: Dubey, Ritesh; Desiraju, Gautam R. Combinatorial selection of molecular conformations and supramolecular synthons in quercetin cocrystal landscapes: a route to ternary solids IUCrJ 2(4) (2015) 402-408
Space group: P -1
Cell volume: 1308.1
Cell parameters: 8.1859; 12.787; 13.173; 83.634; 83.848; 73.246;  

COD ID: 1542803
CIF file Formula: - C33 H22 N3 O7 -
Comments: Dubey, Ritesh; Desiraju, Gautam R. Combinatorial selection of molecular conformations and supramolecular synthons in quercetin cocrystal landscapes: a route to ternary solids IUCrJ 2(4) (2015) 402-408
Space group: P -1
Cell volume: 1293.8
Cell parameters: 8.416; 12.297; 13.111; 87.1; 84.103; 73.503;  

COD ID: 1542804
CIF file Formula: - C58 H42 N7 O8 -
Comments: Dubey, Ritesh; Desiraju, Gautam R. Combinatorial selection of molecular conformations and supramolecular synthons in quercetin cocrystal landscapes: a route to ternary solids IUCrJ 2(4) (2015) 402-408
Space group: P -1
Cell volume: 2313.09
Cell parameters: 9.9945; 13.4346; 17.822; 81.016; 78.335; 86.046;  

COD ID: 1542805
CIF file Formula: - C33 H22 N3 O8 -
Comments: Dubey, Ritesh; Desiraju, Gautam R. Combinatorial selection of molecular conformations and supramolecular synthons in quercetin cocrystal landscapes: a route to ternary solids IUCrJ 2(4) (2015) 402-408
Space group: P -1
Cell volume: 1312.95
Cell parameters: 9.48; 11.2614; 13.5129; 104.785; 108.855; 90.687;  

COD ID: 1542806
CIF file Formula: - C33 H22 N3 O7 -
Comments: Dubey, Ritesh; Desiraju, Gautam R. Combinatorial selection of molecular conformations and supramolecular synthons in quercetin cocrystal landscapes: a route to ternary solids IUCrJ 2(4) (2015) 402-408
Space group: P -1
Cell volume: 1271.77
Cell parameters: 4.983; 15.381; 18.142; 112.21; 94.99; 94.92;  

COD ID: 1542807
CIF file Formula: - C29 H21 N2 O7 S -
Comments: Dubey, Ritesh; Desiraju, Gautam R. Combinatorial selection of molecular conformations and supramolecular synthons in quercetin cocrystal landscapes: a route to ternary solids IUCrJ 2(4) (2015) 402-408
Space group: P -1
Cell volume: 1247.8
Cell parameters: 9.8066; 10.4874; 13.0073; 97.993; 94.646; 108.15;  

COD ID: 1542808
CIF file Formula: - C69 H50 N6 O14 S6 -
Comments: Dubey, Ritesh; Desiraju, Gautam R. Combinatorial selection of molecular conformations and supramolecular synthons in quercetin cocrystal landscapes: a route to ternary solids IUCrJ 2(4) (2015) 402-408
Space group: P -1
Cell volume: 3040.5
Cell parameters: 12.547; 13.299; 18.49; 94.246; 90.204; 98.776;  

COD ID: 1542809
CIF file Formula: - C30 H20 N2 O7 S -
Comments: Dubey, Ritesh; Desiraju, Gautam R. Combinatorial selection of molecular conformations and supramolecular synthons in quercetin cocrystal landscapes: a route to ternary solids IUCrJ 2(4) (2015) 402-408
Space group: P -1
Cell volume: 1330.63
Cell parameters: 9.974; 11.421; 13.009; 78.51; 85.22; 66.39;  

COD ID: 1542810
CIF file Formula: - C90 H63 N6 O14 -
Comments: Dubey, Ritesh; Desiraju, Gautam R. Combinatorial selection of molecular conformations and supramolecular synthons in quercetin cocrystal landscapes: a route to ternary solids IUCrJ 2(4) (2015) 402-408
Space group: P -1
Cell volume: 3440.59
Cell parameters: 12.664; 13.235; 22.191; 104.03; 96.59; 104.04;  

COD ID: 1542811
CIF file Formula: - C34 H24 N2 O7 -
Comments: Dubey, Ritesh; Desiraju, Gautam R. Combinatorial selection of molecular conformations and supramolecular synthons in quercetin cocrystal landscapes: a route to ternary solids IUCrJ 2(4) (2015) 402-408
Space group: P -1
Cell volume: 1331.01
Cell parameters: 10.5919; 11.6067; 11.6919; 85.133; 72.938; 75.632;  

COD ID: 1542812
CIF file

Original IUCr paper

 Formula: - C12 H19 N3 O3 S -
Comments: Bolla, Geetha; Mittapalli, Sudhir; Nangia, Ashwini Modularity and three-dimensional isostructurality of novel synthons in sulfonamide‒lactam cocrystals IUCrJ 2(4) (2015) 389-401
Space group: P 1 21/n 1
Cell volume: 1458.61
Cell parameters: 7.2731; 15.9052; 12.7766; 90; 99.291; 90;  

COD ID: 1542813
CIF file

Original IUCr paper

 Formula: - C13 H20 N2 O3 S -
Comments: Bolla, Geetha; Mittapalli, Sudhir; Nangia, Ashwini Modularity and three-dimensional isostructurality of novel synthons in sulfonamide‒lactam cocrystals IUCrJ 2(4) (2015) 389-401
Space group: P 1 21/n 1
Cell volume: 1476.3
Cell parameters: 7.302; 17.189; 12.2835; 90; 106.76; 90;  

COD ID: 1542814
CIF file

Original IUCr paper

 Formula: - C12 H17 Cl N2 O3 S -
Comments: Bolla, Geetha; Mittapalli, Sudhir; Nangia, Ashwini Modularity and three-dimensional isostructurality of novel synthons in sulfonamide‒lactam cocrystals IUCrJ 2(4) (2015) 389-401
Space group: P 21 21 21
Cell volume: 1461.5
Cell parameters: 7.1564; 13.369; 15.276; 90; 90; 90;  

COD ID: 1542815
CIF file

Original IUCr paper

 Formula: - C12 H19 N3 O3 S -
Comments: Bolla, Geetha; Mittapalli, Sudhir; Nangia, Ashwini Modularity and three-dimensional isostructurality of novel synthons in sulfonamide‒lactam cocrystals IUCrJ 2(4) (2015) 389-401
Space group: P 21 21 21
Cell volume: 1429.2
Cell parameters: 7.0957; 13.128; 15.3425; 90; 90; 90;  

COD ID: 1542816
CIF file

Original IUCr paper

 Formula: - C12 H17 Br N2 O3 S -
Comments: Bolla, Geetha; Mittapalli, Sudhir; Nangia, Ashwini Modularity and three-dimensional isostructurality of novel synthons in sulfonamide‒lactam cocrystals IUCrJ 2(4) (2015) 389-401
Space group: P 21 21 21
Cell volume: 1492.5
Cell parameters: 7.156; 13.538; 15.406; 90; 90; 90;  

COD ID: 1542817
CIF file

Original IUCr paper

 Formula: - C12 H18 N2 O3 S -
Comments: Bolla, Geetha; Mittapalli, Sudhir; Nangia, Ashwini Modularity and three-dimensional isostructurality of novel synthons in sulfonamide‒lactam cocrystals IUCrJ 2(4) (2015) 389-401
Space group: P 1 21/n 1
Cell volume: 1351
Cell parameters: 5.3367; 15.9206; 16.07; 90; 98.308; 90;  

COD ID: 1542818
CIF file

Original IUCr paper

 Formula: - C12 H17 Cl N2 O3 S -
Comments: Bolla, Geetha; Mittapalli, Sudhir; Nangia, Ashwini Modularity and three-dimensional isostructurality of novel synthons in sulfonamide‒lactam cocrystals IUCrJ 2(4) (2015) 389-401
Space group: P 1 21/c 1
Cell volume: 1403
Cell parameters: 9.8782; 14.172; 10.8753; 90; 112.85; 90;  

COD ID: 1542819
CIF file

Original IUCr paper

 Formula: - C12 H18 N2 O3 S -
Comments: Bolla, Geetha; Mittapalli, Sudhir; Nangia, Ashwini Modularity and three-dimensional isostructurality of novel synthons in sulfonamide‒lactam cocrystals IUCrJ 2(4) (2015) 389-401
Space group: P 21 21 21
Cell volume: 1351.4
Cell parameters: 7.07; 12.7624; 14.977; 90; 90; 90;  

COD ID: 1542820
CIF file

Original IUCr paper

 Formula: - C11 H15 Cl N2 O3 S -
Comments: Bolla, Geetha; Mittapalli, Sudhir; Nangia, Ashwini Modularity and three-dimensional isostructurality of novel synthons in sulfonamide‒lactam cocrystals IUCrJ 2(4) (2015) 389-401
Space group: C 1 2/c 1
Cell volume: 2666.2
Cell parameters: 25.701; 6.8096; 19.177; 90; 127.4; 90;  

COD ID: 1542821
CIF file

Original IUCr paper

 Formula: - C11 H15 Br N2 O3 S -
Comments: Bolla, Geetha; Mittapalli, Sudhir; Nangia, Ashwini Modularity and three-dimensional isostructurality of novel synthons in sulfonamide‒lactam cocrystals IUCrJ 2(4) (2015) 389-401
Space group: C 1 2/c 1
Cell volume: 2734.2
Cell parameters: 25.914; 6.8687; 19.202; 90; 126.873; 90;  

COD ID: 1542822
CIF file

Original IUCr paper

 Formula: - C12 H18 N2 O3 S -
Comments: Bolla, Geetha; Mittapalli, Sudhir; Nangia, Ashwini Modularity and three-dimensional isostructurality of novel synthons in sulfonamide‒lactam cocrystals IUCrJ 2(4) (2015) 389-401
Space group: P -1
Cell volume: 692
Cell parameters: 5.21; 8.449; 16.104; 82.894; 82.798; 81.772;  

COD ID: 1542823
CIF file

Original IUCr paper

 Formula: - C11 H15 Cl N2 O3 S -
Comments: Bolla, Geetha; Mittapalli, Sudhir; Nangia, Ashwini Modularity and three-dimensional isostructurality of novel synthons in sulfonamide‒lactam cocrystals IUCrJ 2(4) (2015) 389-401
Space group: P 1 21/c 1
Cell volume: 1342.5
Cell parameters: 10.521; 13.7661; 10.3407; 90; 116.31; 90;  

COD ID: 1542824
CIF file

Original IUCr paper

 Formula: - C11 H16 N2 O3 S -
Comments: Bolla, Geetha; Mittapalli, Sudhir; Nangia, Ashwini Modularity and three-dimensional isostructurality of novel synthons in sulfonamide‒lactam cocrystals IUCrJ 2(4) (2015) 389-401
Space group: P 21 21 21
Cell volume: 1275.2
Cell parameters: 7.1043; 12.7937; 14.0302; 90; 90; 90;  

COD ID: 1542825
CIF file Formula: - C65 H67 Mn2 N3 O17 -
Comments: Bajpai, Alankriti; Mukhopadhyay, Arindam; Krishna, Manchugondanahalli Shivakumar; Govardhan, Savitha; Moorthy, Jarugu Narasimha A fluorescent paramagnetic Mn metal‒organic framework based on semi-rigid pyrene tetracarboxylic acid: sensing of solvent polarity and explosive nitroaromatics IUCrJ 2(5) (2015) 552-562
Space group: P 1 21/c 1
Cell volume: 6445.5
Cell parameters: 19.6786; 22.7703; 14.8344; 90; 104.147; 90;  

COD ID: 1542826
CIF file Formula: - C30 H62 -
Comments: Brooks, Lee; Brunelli, Michela; Pattison, Philip; Jones, Graeme R.; Fitch, Andrew Crystal structures of eight mono-methyl alkanes (C~26~‒C~32~) <i>via</i> single-crystal and powder diffraction and DFT-D optimization IUCrJ 2(5) (2015) 490-497
Space group: P 1 21 1
Cell volume: 1442.4
Cell parameters: 28.172; 4.935; 10.375; 90; 90.3; 90;  

COD ID: 1542827
CIF file Formula: - C30 H62 -
Comments: Brooks, Lee; Brunelli, Michela; Pattison, Philip; Jones, Graeme R.; Fitch, Andrew Crystal structures of eight mono-methyl alkanes (C~26~‒C~32~) <i>via</i> single-crystal and powder diffraction and DFT-D optimization IUCrJ 2(5) (2015) 490-497
Space group: P 1 21 1
Cell volume: 1426.1
Cell parameters: 18.43381; 7.175975; 11.02071; 90; 101.974; 90;  

COD ID: 1542828
CIF file Formula: - C28 H58 -
Comments: Brooks, Lee; Brunelli, Michela; Pattison, Philip; Jones, Graeme R.; Fitch, Andrew Crystal structures of eight mono-methyl alkanes (C~26~‒C~32~) <i>via</i> single-crystal and powder diffraction and DFT-D optimization IUCrJ 2(5) (2015) 490-497
Space group: P 1 21 1
Cell volume: 1335.67
Cell parameters: 16.00237; 7.154313; 12.40169; 90; 109.825; 90;  

COD ID: 1542829
CIF file Formula: - C30 H62 -
Comments: Brooks, Lee; Brunelli, Michela; Pattison, Philip; Jones, Graeme R.; Fitch, Andrew Crystal structures of eight mono-methyl alkanes (C~26~‒C~32~) <i>via</i> single-crystal and powder diffraction and DFT-D optimization IUCrJ 2(5) (2015) 490-497
Space group: P 1 21 1
Cell volume: 1423.14
Cell parameters: 16.0129; 7.14458; 14.09635; 90; 118.06; 90;  

COD ID: 1542830
CIF file Formula: - C26 H54 -
Comments: Brooks, Lee; Brunelli, Michela; Pattison, Philip; Jones, Graeme R.; Fitch, Andrew Crystal structures of eight mono-methyl alkanes (C~26~‒C~32~) <i>via</i> single-crystal and powder diffraction and DFT-D optimization IUCrJ 2(5) (2015) 490-497
Space group: P 1 21 1
Cell volume: 1258.81
Cell parameters: 21.44393; 4.937406; 12.34557; 90; 105.625; 90;  

COD ID: 1542831
CIF file Formula: - C28 H58 -
Comments: Brooks, Lee; Brunelli, Michela; Pattison, Philip; Jones, Graeme R.; Fitch, Andrew Crystal structures of eight mono-methyl alkanes (C~26~‒C~32~) <i>via</i> single-crystal and powder diffraction and DFT-D optimization IUCrJ 2(5) (2015) 490-497
Space group: P 1 21 1
Cell volume: 1350.68
Cell parameters: 23.4884; 4.93921; 12.33521; 90; 109.295; 90;  

COD ID: 1542832
CIF file Formula: - C30 H62 -
Comments: Brooks, Lee; Brunelli, Michela; Pattison, Philip; Jones, Graeme R.; Fitch, Andrew Crystal structures of eight mono-methyl alkanes (C~26~‒C~32~) <i>via</i> single-crystal and powder diffraction and DFT-D optimization IUCrJ 2(5) (2015) 490-497
Space group: P 1 21 1
Cell volume: 1440.84
Cell parameters: 25.6203; 4.93638; 12.32668; 90; 112.448; 90;  

COD ID: 1542833
CIF file Formula: - C32 H66 -
Comments: Brooks, Lee; Brunelli, Michela; Pattison, Philip; Jones, Graeme R.; Fitch, Andrew Crystal structures of eight mono-methyl alkanes (C~26~‒C~32~) <i>via</i> single-crystal and powder diffraction and DFT-D optimization IUCrJ 2(5) (2015) 490-497
Space group: P 1 21 1
Cell volume: 1530.52
Cell parameters: 27.78145; 4.933812; 12.38987; 90; 115.68; 90;  

COD ID: 1542834
CIF file Formula: - C30 H62 -
Comments: Brooks, Lee; Brunelli, Michela; Pattison, Philip; Jones, Graeme R.; Fitch, Andrew Crystal structures of eight mono-methyl alkanes (C~26~‒C~32~) <i>via</i> single-crystal and powder diffraction and DFT-D optimization IUCrJ 2(5) (2015) 490-497
Space group: P 1 21 1
Cell volume: 1436.77
Cell parameters: 28.09291; 4.932501; 10.36893; 90; 90.4059; 90;  

COD ID: 1542835
CIF file Formula: - C11 H12 O4 -
Comments: Mishra, Manish Kumar; Mukherjee, Arijit; Ramamurty, Upadrasta; Desiraju, Gautam R. Crystal chemistry and photomechanical behavior of 3,4-dimethoxycinnamic acid: correlation between maximum yield in the solid-state topochemical reaction and cooperative molecular motion IUCrJ 2(6) (2015) 653-660
Space group: P 1 21/c 1
Cell volume: 1009.6
Cell parameters: 11.216; 8.214; 14.073; 90; 128.86; 90;  

COD ID: 1542836
CIF file Formula: - C22 H24 O8 -
Comments: Mishra, Manish Kumar; Mukherjee, Arijit; Ramamurty, Upadrasta; Desiraju, Gautam R. Crystal chemistry and photomechanical behavior of 3,4-dimethoxycinnamic acid: correlation between maximum yield in the solid-state topochemical reaction and cooperative molecular motion IUCrJ 2(6) (2015) 653-660
Space group: P -1
Cell volume: 492.2
Cell parameters: 5.54; 8.259; 11.281; 83.61; 83.275; 74.48;  

COD ID: 1542837
CIF file Formula: - C17 H15 B F2 O4 -
Comments: Krishna, Gamidi Rama; Devarapalli, Ramesh; Prusty, Rajesh; Liu, Tiandong; Fraser, Cassandra L.; Ramamurty, Upadrasta; Reddy, Chilla Malla Structure‒mechanical property correlations in mechanochromic luminescent crystals of boron difluoride dibenzoylmethane derivatives IUCrJ 2(6) (2015) 611-619
Space group: C 1 2/c 1
Cell volume: 1496.2
Cell parameters: 21.1854; 7.0826; 10.0747; 90; 98.208; 90;  

COD ID: 1542838
CIF file Formula: - C16 H13 B F2 O3 -
Comments: Krishna, Gamidi Rama; Devarapalli, Ramesh; Prusty, Rajesh; Liu, Tiandong; Fraser, Cassandra L.; Ramamurty, Upadrasta; Reddy, Chilla Malla Structure‒mechanical property correlations in mechanochromic luminescent crystals of boron difluoride dibenzoylmethane derivatives IUCrJ 2(6) (2015) 611-619
Space group: P -1
Cell volume: 712.78
Cell parameters: 8.0234; 9.0901; 10.7916; 75.514; 80.766; 69.797;  

COD ID: 1542839
CIF file Formula: - C23 H27 B F2 O2 -
Comments: Krishna, Gamidi Rama; Devarapalli, Ramesh; Prusty, Rajesh; Liu, Tiandong; Fraser, Cassandra L.; Ramamurty, Upadrasta; Reddy, Chilla Malla Structure‒mechanical property correlations in mechanochromic luminescent crystals of boron difluoride dibenzoylmethane derivatives IUCrJ 2(6) (2015) 611-619
Space group: C 1 2/c 1
Cell volume: 2023.7
Cell parameters: 28.575; 7.0402; 10.3208; 90; 102.92; 90;  

COD ID: 1542840
CIF file

HKL data

 Formula: - C27 H29 Cl N2 O7 -
Comments: Sanphui, Palash; Bolla, Geetha; Nangia, Ashwini; Chernyshev, Vladimir Acemetacin cocrystals and salts: structure solution from powder X-ray data and form selection of the piperazine salt IUCrJ 1(2) (2014) 136-150
Space group: P -1
Cell volume: 1291.3
Cell parameters: 11.9406; 21.3081; 5.103; 92.373; 93.003; 85.308;  

COD ID: 1542841
CIF file

HKL data

 Formula: - C27 H24 Cl N3 O7 -
Comments: Sanphui, Palash; Bolla, Geetha; Nangia, Ashwini; Chernyshev, Vladimir Acemetacin cocrystals and salts: structure solution from powder X-ray data and form selection of the piperazine salt IUCrJ 1(2) (2014) 136-150
Space group: P 1 21 1
Cell volume: 1264.16
Cell parameters: 11.89; 4.9621; 21.4281; 90; 90.663; 90;  

COD ID: 1542842
CIF file

HKL data

 Formula: - C28 H25 Cl N2 O8 -
Comments: Sanphui, Palash; Bolla, Geetha; Nangia, Ashwini; Chernyshev, Vladimir Acemetacin cocrystals and salts: structure solution from powder X-ray data and form selection of the piperazine salt IUCrJ 1(2) (2014) 136-150
Space group: P 1 21 1
Cell volume: 1289.7
Cell parameters: 16.959; 4.7993; 17.285; 90; 113.55; 90;  

COD ID: 1542843
CIF file

HKL data

 Formula: - C27 H24 Cl N3 O7 -
Comments: Sanphui, Palash; Bolla, Geetha; Nangia, Ashwini; Chernyshev, Vladimir Acemetacin cocrystals and salts: structure solution from powder X-ray data and form selection of the piperazine salt IUCrJ 1(2) (2014) 136-150
Space group: P 1 21 1
Cell volume: 1285.4
Cell parameters: 21.7202; 5.0077; 11.8457; 90; 93.954; 90;  

COD ID: 1542844
CIF file

HKL data

 Formula: - C46 H46 Cl2 N4 O12 -
Comments: Sanphui, Palash; Bolla, Geetha; Nangia, Ashwini; Chernyshev, Vladimir Acemetacin cocrystals and salts: structure solution from powder X-ray data and form selection of the piperazine salt IUCrJ 1(2) (2014) 136-150
Space group: P -1
Cell volume: 1082.2
Cell parameters: 7.3994; 25.6703; 5.8254; 90.162; 98.598; 98.315;  

COD ID: 1542845
CIF file

Original IUCr paper

 Formula: - C12 H9 Cl4 N O -
Comments: Mukherjee, Arijit; Dixit, Karuna; Sarma, Siddhartha P.; Desiraju, Gautam R. Aniline‒phenol recognition: from solution through supramolecular synthons to cocrystals IUCrJ 1(4) (2014) 228-239
Space group: P -1
Cell volume: 688.2
Cell parameters: 7.0243; 9.4152; 10.928; 82.75; 79.147; 76.703;  

COD ID: 1542846
CIF file

Original IUCr paper

 Formula: - C12 H9 Cl4 N O -
Comments: Mukherjee, Arijit; Dixit, Karuna; Sarma, Siddhartha P.; Desiraju, Gautam R. Aniline‒phenol recognition: from solution through supramolecular synthons to cocrystals IUCrJ 1(4) (2014) 228-239
Space group: P 1 21/c 1
Cell volume: 1348.3
Cell parameters: 6.9676; 21.336; 9.1861; 90; 99.139; 90;  

COD ID: 1542847
CIF file

Original IUCr paper

 Formula: - C12 H8 Cl5 N O -
Comments: Mukherjee, Arijit; Dixit, Karuna; Sarma, Siddhartha P.; Desiraju, Gautam R. Aniline‒phenol recognition: from solution through supramolecular synthons to cocrystals IUCrJ 1(4) (2014) 228-239
Space group: P 1 21 1
Cell volume: 1424.3
Cell parameters: 7.0572; 15.4665; 13.2112; 90; 98.98; 90;  

COD ID: 1542848
CIF file

Original IUCr paper

 Formula: - C12 H8 Cl5 N O -
Comments: Mukherjee, Arijit; Dixit, Karuna; Sarma, Siddhartha P.; Desiraju, Gautam R. Aniline‒phenol recognition: from solution through supramolecular synthons to cocrystals IUCrJ 1(4) (2014) 228-239
Space group: I 1 2/a 1
Cell volume: 2958.3
Cell parameters: 22.638; 7.2553; 18.013; 90; 90.767; 90;  

COD ID: 1542849
CIF file

Original IUCr paper

 Formula: - C12 H7 Cl5 N O -
Comments: Mukherjee, Arijit; Dixit, Karuna; Sarma, Siddhartha P.; Desiraju, Gautam R. Aniline‒phenol recognition: from solution through supramolecular synthons to cocrystals IUCrJ 1(4) (2014) 228-239
Space group: P -1
Cell volume: 719.36
Cell parameters: 7.0681; 9.5008; 11.4095; 85.402; 83.071; 71.211;  

COD ID: 1542850
CIF file

Original IUCr paper

 Formula: - C12 H9 Br Cl3 N O -
Comments: Mukherjee, Arijit; Dixit, Karuna; Sarma, Siddhartha P.; Desiraju, Gautam R. Aniline‒phenol recognition: from solution through supramolecular synthons to cocrystals IUCrJ 1(4) (2014) 228-239
Space group: P -1
Cell volume: 700
Cell parameters: 7.0562; 9.373; 11.11; 83.358; 79.173; 76.588;  

COD ID: 1542851
CIF file

Original IUCr paper

 Formula: - C12 H9 Cl3 I N O -
Comments: Mukherjee, Arijit; Dixit, Karuna; Sarma, Siddhartha P.; Desiraju, Gautam R. Aniline‒phenol recognition: from solution through supramolecular synthons to cocrystals IUCrJ 1(4) (2014) 228-239
Space group: P -1
Cell volume: 724.5
Cell parameters: 7.083; 9.354; 11.456; 84.118; 79.555; 76.553;  

COD ID: 1542852
CIF file

Original IUCr paper

 Formula: - C12 H7 Cl4 I N O -
Comments: Mukherjee, Arijit; Dixit, Karuna; Sarma, Siddhartha P.; Desiraju, Gautam R. Aniline‒phenol recognition: from solution through supramolecular synthons to cocrystals IUCrJ 1(4) (2014) 228-239
Space group: P -1
Cell volume: 750.4
Cell parameters: 7.107; 9.498; 11.827; 85.425; 81.804; 71.851;  

COD ID: 1542853
CIF file

Original IUCr paper

 Formula: - C12 H9 Cl4 N O -
Comments: Mukherjee, Arijit; Dixit, Karuna; Sarma, Siddhartha P.; Desiraju, Gautam R. Aniline‒phenol recognition: from solution through supramolecular synthons to cocrystals IUCrJ 1(4) (2014) 228-239
Space group: P 1 21/c 1
Cell volume: 1328
Cell parameters: 7.851; 11.865; 14.891; 90; 106.79; 90;  

COD ID: 1542854
CIF file

Original IUCr paper

 Formula: - C12 H9 Cl4 N O -
Comments: Mukherjee, Arijit; Dixit, Karuna; Sarma, Siddhartha P.; Desiraju, Gautam R. Aniline‒phenol recognition: from solution through supramolecular synthons to cocrystals IUCrJ 1(4) (2014) 228-239
Space group: P -1
Cell volume: 664.8
Cell parameters: 7.208; 9.333; 10.884; 99.035; 107.107; 102.219;  

COD ID: 1542855
CIF file

Original IUCr paper

 Formula: - C12 H8 Cl5 N O -
Comments: Mukherjee, Arijit; Dixit, Karuna; Sarma, Siddhartha P.; Desiraju, Gautam R. Aniline‒phenol recognition: from solution through supramolecular synthons to cocrystals IUCrJ 1(4) (2014) 228-239
Space group: P -1
Cell volume: 735.06
Cell parameters: 7.1441; 9.3027; 11.8726; 77.966; 74.889; 77.979;  

COD ID: 1542856
CIF file

Original IUCr paper

 Formula: - C12 H8 Cl5 N O -
Comments: Mukherjee, Arijit; Dixit, Karuna; Sarma, Siddhartha P.; Desiraju, Gautam R. Aniline‒phenol recognition: from solution through supramolecular synthons to cocrystals IUCrJ 1(4) (2014) 228-239
Space group: P -1
Cell volume: 713.76
Cell parameters: 7.206; 9.2558; 11.3203; 99.693; 99.616; 101.387;  

COD ID: 1542857
CIF file

Original IUCr paper

 Formula: - C14 H14 N2 O4 -
Comments: Mukherjee, Arijit; Dixit, Karuna; Sarma, Siddhartha P.; Desiraju, Gautam R. Aniline‒phenol recognition: from solution through supramolecular synthons to cocrystals IUCrJ 1(4) (2014) 228-239
Space group: C 1 2/c 1
Cell volume: 2570
Cell parameters: 24.698; 5.1072; 20.6682; 90; 99.673; 90;  

COD ID: 1542858
CIF file

Original IUCr paper

 Formula: - C14 H14 N2 O4 -
Comments: Mukherjee, Arijit; Dixit, Karuna; Sarma, Siddhartha P.; Desiraju, Gautam R. Aniline‒phenol recognition: from solution through supramolecular synthons to cocrystals IUCrJ 1(4) (2014) 228-239
Space group: P 1 21/c 1
Cell volume: 1274
Cell parameters: 12.41; 5.124; 20.06; 90; 92.901; 90;  

COD ID: 1542859
CIF file

Original IUCr paper

 Formula: - C14 H14 N2 O5 -
Comments: Mukherjee, Arijit; Dixit, Karuna; Sarma, Siddhartha P.; Desiraju, Gautam R. Aniline‒phenol recognition: from solution through supramolecular synthons to cocrystals IUCrJ 1(4) (2014) 228-239
Space group: P -1
Cell volume: 661.2
Cell parameters: 4.76; 11.501; 12.539; 77.081; 86.975; 81.302;  

COD ID: 1542860
CIF file Formula: - C44 H40 Ag2 N12 O8 -
Comments: Jiang, Ji-Jun; He, Jian-Rong; Lü, Xing-Qiang; Wang, Da-Wei; Li, Guo-Bi; Su, Cheng-Yong Structural disorder and transformation in crystal growth: direct observation of ring-opening isomerization in a metal‒organic solid solution IUCrJ 1(5) (2014) 318-327
Space group: P b c m
Cell volume: 11716
Cell parameters: 12.6641; 26.23; 35.269; 90; 90; 90;  

COD ID: 1542861
CIF file Formula: - C24 H20 Ag F3 N6 O11 -
Comments: Jiang, Ji-Jun; He, Jian-Rong; Lü, Xing-Qiang; Wang, Da-Wei; Li, Guo-Bi; Su, Cheng-Yong Structural disorder and transformation in crystal growth: direct observation of ring-opening isomerization in a metal‒organic solid solution IUCrJ 1(5) (2014) 318-327
Space group: I b a m
Cell volume: 5922.6
Cell parameters: 6.4005; 26.426; 35.016; 90; 90; 90;  

COD ID: 1543051
CIF file

HKL data

 Formula: - C6 H12 O6 -
Comments: Bekö, Sándor L.; Alig, Edith; Schmidt, Martin U.; van de Streek, Jacco On the correlation between hydrogen bonding and melting points in the inositols IUCrJ 1(1) (2013) 61-73
Space group: P 21/n
Cell volume: 743.3
Cell parameters: 11.58792; 12.2101; 5.25364; 90; 90.5649; 90;  

COD ID: 1543052
CIF file

HKL data

 Formula: - C6 H12 O6 -
Comments: Bekö, Sándor L.; Alig, Edith; Schmidt, Martin U.; van de Streek, Jacco On the correlation between hydrogen bonding and melting points in the inositols IUCrJ 1(1) (2013) 61-73
Space group: P b c a
Cell volume: 1465.27
Cell parameters: 14.1313; 11.0757; 9.36191; 90; 90; 90;  

COD ID: 1543053
CIF file

HKL data

 Formula: - C6 H12 O6 -
Comments: Bekö, Sándor L.; Alig, Edith; Schmidt, Martin U.; van de Streek, Jacco On the correlation between hydrogen bonding and melting points in the inositols IUCrJ 1(1) (2013) 61-73
Space group: P 21 21 21
Cell volume: 1443.58
Cell parameters: 14.01476; 11.03782; 9.33193; 90; 90; 90;  

COD ID: 1543054
CIF file

HKL data

 Formula: - C6 H12 O6 -
Comments: Bekö, Sándor L.; Alig, Edith; Schmidt, Martin U.; van de Streek, Jacco On the correlation between hydrogen bonding and melting points in the inositols IUCrJ 1(1) (2013) 61-73
Space group: P c a 21
Cell volume: 722.03
Cell parameters: 11.8577; 7.01486; 8.68032; 90; 90; 90;  

COD ID: 1543055
CIF file

HKL data

 Formula: - C6 H12 O6 -
Comments: Bekö, Sándor L.; Alig, Edith; Schmidt, Martin U.; van de Streek, Jacco On the correlation between hydrogen bonding and melting points in the inositols IUCrJ 1(1) (2013) 61-73
Space group: P 21
Cell volume: 373.338
Cell parameters: 6.86637; 9.12272; 6.21914; 90; 106.596; 90;  

COD ID: 1543056
CIF file

HKL data

 Formula: - C6 H12 O6 -
Comments: Bekö, Sándor L.; Alig, Edith; Schmidt, Martin U.; van de Streek, Jacco On the correlation between hydrogen bonding and melting points in the inositols IUCrJ 1(1) (2013) 61-73
Space group: P 21/c
Cell volume: 712.7
Cell parameters: 10.1435; 8.1542; 8.6239; 90; 92.3556; 90;  

COD ID: 1543220
CIF file Formula: - C12 H8 Br N O2 -
Comments: Burgener, Matthias; Aboulfadl, Hanane; Labat, Gaël Charles; Bonin, Michel; Sommer, Martin; Sankolli, Ravish; Wübbenhorst, Michael; Hulliger, Jürg Peculiar orientational disorder in 4-bromo-4'-nitrobiphenyl (BNBP) and 4-bromo-4'-cyanobiphenyl (BCNBP) leading to bipolar crystals IUCrJ 3(3) (2016) 219-225
Space group: P 1 21 1
Cell volume: 2158.5
Cell parameters: 9.991; 14.1075; 15.656; 90; 102; 90;  

COD ID: 1543221
CIF file Formula: - C12 H8 Br N O2 -
Comments: Burgener, Matthias; Aboulfadl, Hanane; Labat, Gaël Charles; Bonin, Michel; Sommer, Martin; Sankolli, Ravish; Wübbenhorst, Michael; Hulliger, Jürg Peculiar orientational disorder in 4-bromo-4'-nitrobiphenyl (BNBP) and 4-bromo-4'-cyanobiphenyl (BCNBP) leading to bipolar crystals IUCrJ 3(3) (2016) 219-225
Space group: P 1 21 1
Cell volume: 2159.1
Cell parameters: 9.971; 14.1307; 15.65; 90; 101.71; 90;  

COD ID: 1543222
CIF file Formula: - C13 H8 Br N -
Comments: Burgener, Matthias; Aboulfadl, Hanane; Labat, Gaël Charles; Bonin, Michel; Sommer, Martin; Sankolli, Ravish; Wübbenhorst, Michael; Hulliger, Jürg Peculiar orientational disorder in 4-bromo-4'-nitrobiphenyl (BNBP) and 4-bromo-4'-cyanobiphenyl (BCNBP) leading to bipolar crystals IUCrJ 3(3) (2016) 219-225
Space group: P 1 21 1
Cell volume: 2173.2
Cell parameters: 9.6028; 14.6523; 15.5726; 90; 97.34; 90;  

COD ID: 1543223
CIF file Formula: - C13 H8 Br N -
Comments: Burgener, Matthias; Aboulfadl, Hanane; Labat, Gaël Charles; Bonin, Michel; Sommer, Martin; Sankolli, Ravish; Wübbenhorst, Michael; Hulliger, Jürg Peculiar orientational disorder in 4-bromo-4'-nitrobiphenyl (BNBP) and 4-bromo-4'-cyanobiphenyl (BCNBP) leading to bipolar crystals IUCrJ 3(3) (2016) 219-225
Space group: P 1 21 1
Cell volume: 2168
Cell parameters: 9.5964; 14.6438; 15.5585; 90; 97.429; 90;  

COD ID: 1543412
CIF file

Original IUCr paper

 Formula: - C45 H32 Cu2 I2 N4 S1.95 -
Comments: Kitagawa, Hakuba; Ohtsu, Hiroyoshi; Cruz-Cabeza, Aurora J.; Kawano, Masaki Isolation and evolution of labile sulfur allotropesviakinetic encapsulation in interactive porous networks IUCrJ 3(4) (2016)
Space group: I 4/m c m
Cell volume: 4843.39
Cell parameters: 13.2563; 13.2563; 27.5616; 90; 90; 90;  

COD ID: 1543413
CIF file Formula: - C45 H32 Cu1.88 I1.88 N4 S3 -
Comments: Kitagawa, Hakuba; Ohtsu, Hiroyoshi; Cruz-Cabeza, Aurora J.; Kawano, Masaki Isolation and evolution of labile sulfur allotropesviakinetic encapsulation in interactive porous networks IUCrJ 3(4) (2016)
Space group: P -4
Cell volume: 5135.4
Cell parameters: 26.7176; 26.7176; 7.1942; 90; 90; 90;  

COD ID: 1543414
CIF file Formula: - C45 H32 Cu1.88 I1.88 N4 S3.01 -
Comments: Kitagawa, Hakuba; Ohtsu, Hiroyoshi; Cruz-Cabeza, Aurora J.; Kawano, Masaki Isolation and evolution of labile sulfur allotropesviakinetic encapsulation in interactive porous networks IUCrJ 3(4) (2016)
Space group: I -4
Cell volume: 5178.16
Cell parameters: 26.8758; 26.8758; 7.1689; 90; 90; 90;  

COD ID: 1543415
CIF file Formula: - C45 H32 Cu1.88 I1.88 N4 S3.01 -
Comments: Kitagawa, Hakuba; Ohtsu, Hiroyoshi; Cruz-Cabeza, Aurora J.; Kawano, Masaki Isolation and evolution of labile sulfur allotropesviakinetic encapsulation in interactive porous networks IUCrJ 3(4) (2016)
Space group: I -4
Cell volume: 5194.15
Cell parameters: 26.8987; 26.8987; 7.1788; 90; 90; 90;  

COD ID: 1543416
CIF file Formula: - C45 H32 Cu1.85 I1.85 N4 S3 -
Comments: Kitagawa, Hakuba; Ohtsu, Hiroyoshi; Cruz-Cabeza, Aurora J.; Kawano, Masaki Isolation and evolution of labile sulfur allotropesviakinetic encapsulation in interactive porous networks IUCrJ 3(4) (2016)
Space group: I -4
Cell volume: 5176.56
Cell parameters: 26.8664; 26.8664; 7.1717; 90; 90; 90;  

COD ID: 1543858
CIF file

Original IUCr paper

 Formula: - C4 H9 N O2 -
Comments: Görbitz, Carl Henrik; Karen, Pavel; Dušek, Michal; Petříček, Václav An exceptional series of phase transitions in hydrophobic amino acids with linear side chains IUCrJ 3(5) (2016)
Space group: I 1 2 1
Cell volume: 2126.3
Cell parameters: 9.6246; 5.2079; 43.103; 90; 100.201; 90;  

COD ID: 1543859
CIF file Formula: - C4 H9 N O2 -
Comments: Görbitz, Carl Henrik; Karen, Pavel; Dušek, Michal; Petříček, Václav An exceptional series of phase transitions in hydrophobic amino acids with linear side chains IUCrJ 3(5) (2016)
Space group: P 1 21 1
Cell volume: 1070.79
Cell parameters: 9.6176; 5.2126; 21.768; 90; 101.123; 90;  

COD ID: 1543860
CIF file Formula: - C4 H9 N O2 -
Comments: Görbitz, Carl Henrik; Karen, Pavel; Dušek, Michal; Petříček, Václav An exceptional series of phase transitions in hydrophobic amino acids with linear side chains IUCrJ 3(5) (2016)
Space group: P 1 21 1
Cell volume: 1103.15
Cell parameters: 9.6132; 5.2239; 22.4134; 90; 101.453; 90;  

COD ID: 1543861
CIF file Formula: - C4 H9 N O2 -
Comments: Görbitz, Carl Henrik; Karen, Pavel; Dušek, Michal; Petříček, Václav An exceptional series of phase transitions in hydrophobic amino acids with linear side chains IUCrJ 3(5) (2016)
Space group: C 1 2 1
Cell volume: 1130.6
Cell parameters: 9.6233; 5.2274; 22.877; 90; 100.764; 90;  

COD ID: 1543862
CIF file Formula: - C5 H11 N O2 -
Comments: Görbitz, Carl Henrik; Karen, Pavel; Dušek, Michal; Petříček, Václav An exceptional series of phase transitions in hydrophobic amino acids with linear side chains IUCrJ 3(5) (2016)
Space group: P 1 21 1
Cell volume: 641.77
Cell parameters: 9.6123; 5.1222; 13.183; 90; 98.609; 90;  

COD ID: 1543863
CIF file Formula: - C5 H11 N O2 -
Comments: Görbitz, Carl Henrik; Karen, Pavel; Dušek, Michal; Petříček, Václav An exceptional series of phase transitions in hydrophobic amino acids with linear side chains IUCrJ 3(5) (2016)
Space group: P 1 21 1
Cell volume: 651.7
Cell parameters: 9.604; 5.1222; 13.352; 90; 97.137; 90;  

COD ID: 1543864
CIF file Formula: - C5 H11 N O2 -
Comments: Görbitz, Carl Henrik; Karen, Pavel; Dušek, Michal; Petříček, Václav An exceptional series of phase transitions in hydrophobic amino acids with linear side chains IUCrJ 3(5) (2016)
Space group: I 1 2 1
Cell volume: 1356.1
Cell parameters: 9.5868; 5.156; 27.477; 90; 93.203; 90;  

COD ID: 1543865
CIF file Formula: - C5 H11 N O2 -
Comments: Görbitz, Carl Henrik; Karen, Pavel; Dušek, Michal; Petříček, Václav An exceptional series of phase transitions in hydrophobic amino acids with linear side chains IUCrJ 3(5) (2016)
Space group: I 1 2 1
Cell volume: 1386.1
Cell parameters: 9.5855; 5.1752; 27.959; 90; 92.057; 90;  

COD ID: 1543866
CIF file Formula: - C5 H11 N O2 -
Comments: Görbitz, Carl Henrik; Karen, Pavel; Dušek, Michal; Petříček, Václav An exceptional series of phase transitions in hydrophobic amino acids with linear side chains IUCrJ 3(5) (2016)
Space group: C 1 2 1
Cell volume: 709.4
Cell parameters: 9.589; 5.2054; 14.698; 90; 104.77; 90;  

COD ID: 1543867
CIF file Formula: - C6 H13 N O2 -
Comments: Görbitz, Carl Henrik; Karen, Pavel; Dušek, Michal; Petříček, Václav An exceptional series of phase transitions in hydrophobic amino acids with linear side chains IUCrJ 3(5) (2016)
Space group: C 1 2 1
Cell volume: 4315.2
Cell parameters: 28.516; 5.2346; 32.233; 90; 116.25; 90;  

COD ID: 1543868
CIF file Formula: - C6 H13 N O2 -
Comments: Görbitz, Carl Henrik; Karen, Pavel; Dušek, Michal; Petříček, Václav An exceptional series of phase transitions in hydrophobic amino acids with linear side chains IUCrJ 3(5) (2016)
Space group: C 1 2 1
Cell volume: 742.66
Cell parameters: 9.5327; 5.2545; 14.959; 90; 97.628; 90;  

COD ID: 1543869
CIF file Formula: - C6 H13 N O2 -
Comments: Görbitz, Carl Henrik; Karen, Pavel; Dušek, Michal; Petříček, Václav An exceptional series of phase transitions in hydrophobic amino acids with linear side chains IUCrJ 3(5) (2016)
Space group: C 1 2 1
Cell volume: 782.1
Cell parameters: 9.5633; 5.2287; 15.674; 90; 93.695; 90;  

COD ID: 1543870
CIF file Formula: - C6 H13 N O2 -
Comments: Görbitz, Carl Henrik; Karen, Pavel; Dušek, Michal; Petříček, Václav An exceptional series of phase transitions in hydrophobic amino acids with linear side chains IUCrJ 3(5) (2016)
Space group: C 1 2 1
Cell volume: 801.5
Cell parameters: 9.6033; 5.2223; 15.983; 90; 90.916; 90;  

COD ID: 1543871
CIF file Formula: - C6 H13 N O2 -
Comments: Görbitz, Carl Henrik; Karen, Pavel; Dušek, Michal; Petříček, Václav An exceptional series of phase transitions in hydrophobic amino acids with linear side chains IUCrJ 3(5) (2016)
Space group: C 1 2 1
Cell volume: 817.3
Cell parameters: 9.648; 5.252; 16.561; 90; 103.11; 90;  

COD ID: 1543872
CIF file Formula: - C5 H11 N O2 S -
Comments: Görbitz, Carl Henrik; Karen, Pavel; Dušek, Michal; Petříček, Václav An exceptional series of phase transitions in hydrophobic amino acids with linear side chains IUCrJ 3(5) (2016)
Space group: P 1 21 1
Cell volume: 751.18
Cell parameters: 9.5118; 5.1936; 15.3419; 90; 97.635; 90;  

COD ID: 1543873
CIF file Formula: - C5 H11 N O2 S -
Comments: Görbitz, Carl Henrik; Karen, Pavel; Dušek, Michal; Petříček, Václav An exceptional series of phase transitions in hydrophobic amino acids with linear side chains IUCrJ 3(5) (2016)
Space group: P 1 21 1
Cell volume: 768.19
Cell parameters: 9.5473; 5.183; 15.583; 90; 94.98; 90;  

COD ID: 1543874
CIF file Formula: - C5 H11 N O2 S -
Comments: Görbitz, Carl Henrik; Karen, Pavel; Dušek, Michal; Petříček, Václav An exceptional series of phase transitions in hydrophobic amino acids with linear side chains IUCrJ 3(5) (2016)
Space group: P 1 21 1
Cell volume: 791.3
Cell parameters: 9.588; 5.203; 16.101; 90; 99.869; 90;  

COD ID: 1543899
CIF file Formula: - Cr2 Cu O4 -
Comments: Tarantino, Serena C.; Giannini, Mattia; Carpenter, Michael A.; Zema, Michele Cooperative Jahn‒Teller effect and the role of strain in the tetragonal-to-cubic phase transition in Mg<i>~x~</i>Cu~1{ηskip0.16667em~{-}{ηskip0.16667em}<i>x</i>}Cr~2~O~4~ IUCrJ 3(5) (2016)
Space group: I 41/a m d :2
Cell volume: 282.777
Cell parameters: 6.0287; 6.0287; 7.7803; 90; 90; 90;  

COD ID: 1543900
CIF file Formula: - Cr2 Mg O4 -
Comments: Tarantino, Serena C.; Giannini, Mattia; Carpenter, Michael A.; Zema, Michele Cooperative Jahn‒Teller effect and the role of strain in the tetragonal-to-cubic phase transition in Mg<i>~x~</i>Cu~1{ηskip0.16667em~{-}{ηskip0.16667em}<i>x</i>}Cr~2~O~4~ IUCrJ 3(5) (2016)
Space group: F d -3 m :2
Cell volume: 577.76
Cell parameters: 8.3288; 8.3288; 8.3288; 90; 90; 90;  

COD ID: 1543918
CIF file Formula: - C24 H42 Au3 N9 -
Comments: Woodall, Christopher H.; Christensen, Jeppe; Skelton, Jonathan M.; Hatcher, Lauren E.; Parlett, Andrew; Raithby, Paul R.; Walsh, Aron; Parker, Stephen C.; Beavers, Christine M.; Teat, Simon J.; Intissar, Mourad; Reber, Christian; Allan, David R. Observation of a re-entrant phase transition in the molecular complex tris(μ~2~-3,5-diisopropyl-1,2,4-triazolato-κ^2^<i>N</i>^1^:<i>N</i>^2^)trigold(I) under high pressure IUCrJ 3(5) (2016)
Space group: C 1 2/c 1
Cell volume: 6316
Cell parameters: 25.058; 14.038; 18.102; 90; 97.313; 90;  

COD ID: 1543919
CIF file Formula: - C24 H42 Au3 N9 -
Comments: Woodall, Christopher H.; Christensen, Jeppe; Skelton, Jonathan M.; Hatcher, Lauren E.; Parlett, Andrew; Raithby, Paul R.; Walsh, Aron; Parker, Stephen C.; Beavers, Christine M.; Teat, Simon J.; Intissar, Mourad; Reber, Christian; Allan, David R. Observation of a re-entrant phase transition in the molecular complex tris(μ~2~-3,5-diisopropyl-1,2,4-triazolato-κ^2^<i>N</i>^1^:<i>N</i>^2^)trigold(I) under high pressure IUCrJ 3(5) (2016)
Space group: C 1 2/c 1
Cell volume: 6060.4
Cell parameters: 24.7872; 13.8653; 17.7857; 90; 97.493; 90;  

COD ID: 1543920
CIF file Formula: - C24 H42 Au3 N9 -
Comments: Woodall, Christopher H.; Christensen, Jeppe; Skelton, Jonathan M.; Hatcher, Lauren E.; Parlett, Andrew; Raithby, Paul R.; Walsh, Aron; Parker, Stephen C.; Beavers, Christine M.; Teat, Simon J.; Intissar, Mourad; Reber, Christian; Allan, David R. Observation of a re-entrant phase transition in the molecular complex tris(μ~2~-3,5-diisopropyl-1,2,4-triazolato-κ^2^<i>N</i>^1^:<i>N</i>^2^)trigold(I) under high pressure IUCrJ 3(5) (2016)
Space group: C 1 2/c 1
Cell volume: 5867.5
Cell parameters: 24.641; 13.7018; 17.5317; 90; 97.572; 90;  

COD ID: 1543921
CIF file Formula: - C24 H42 Au3 N9 -
Comments: Woodall, Christopher H.; Christensen, Jeppe; Skelton, Jonathan M.; Hatcher, Lauren E.; Parlett, Andrew; Raithby, Paul R.; Walsh, Aron; Parker, Stephen C.; Beavers, Christine M.; Teat, Simon J.; Intissar, Mourad; Reber, Christian; Allan, David R. Observation of a re-entrant phase transition in the molecular complex tris(μ~2~-3,5-diisopropyl-1,2,4-triazolato-κ^2^<i>N</i>^1^:<i>N</i>^2^)trigold(I) under high pressure IUCrJ 3(5) (2016)
Space group: C 1 2/c 1
Cell volume: 5671
Cell parameters: 24.29; 13.584; 17.379; 90; 98.51; 90;  

COD ID: 1543922
CIF file Formula: - C24 H42 Au3 N9 -
Comments: Woodall, Christopher H.; Christensen, Jeppe; Skelton, Jonathan M.; Hatcher, Lauren E.; Parlett, Andrew; Raithby, Paul R.; Walsh, Aron; Parker, Stephen C.; Beavers, Christine M.; Teat, Simon J.; Intissar, Mourad; Reber, Christian; Allan, David R. Observation of a re-entrant phase transition in the molecular complex tris(μ~2~-3,5-diisopropyl-1,2,4-triazolato-κ^2^<i>N</i>^1^:<i>N</i>^2^)trigold(I) under high pressure IUCrJ 3(5) (2016)
Space group: C 1 2/c 1
Cell volume: 5586
Cell parameters: 24.215; 13.516; 17.266; 90; 98.7; 90;  

COD ID: 1543923
CIF file Formula: - C24 H42 Au3 N9 -
Comments: Woodall, Christopher H.; Christensen, Jeppe; Skelton, Jonathan M.; Hatcher, Lauren E.; Parlett, Andrew; Raithby, Paul R.; Walsh, Aron; Parker, Stephen C.; Beavers, Christine M.; Teat, Simon J.; Intissar, Mourad; Reber, Christian; Allan, David R. Observation of a re-entrant phase transition in the molecular complex tris(μ~2~-3,5-diisopropyl-1,2,4-triazolato-κ^2^<i>N</i>^1^:<i>N</i>^2^)trigold(I) under high pressure IUCrJ 3(5) (2016)
Space group: P 1 21/n 1
Cell volume: 5270.3
Cell parameters: 23.765; 13.396; 16.789; 90; 99.58; 90;  

COD ID: 1543924
CIF file Formula: - C24 H42 Au3 N9 -
Comments: Woodall, Christopher H.; Christensen, Jeppe; Skelton, Jonathan M.; Hatcher, Lauren E.; Parlett, Andrew; Raithby, Paul R.; Walsh, Aron; Parker, Stephen C.; Beavers, Christine M.; Teat, Simon J.; Intissar, Mourad; Reber, Christian; Allan, David R. Observation of a re-entrant phase transition in the molecular complex tris(μ~2~-3,5-diisopropyl-1,2,4-triazolato-κ^2^<i>N</i>^1^:<i>N</i>^2^)trigold(I) under high pressure IUCrJ 3(5) (2016)
Space group: P 1 21/c 1
Cell volume: 10377
Cell parameters: 26.529; 13.396; 31.094; 90; 110.11; 90;  

COD ID: 1543925
CIF file Formula: - C24 H42 Au3 N9 -
Comments: Woodall, Christopher H.; Christensen, Jeppe; Skelton, Jonathan M.; Hatcher, Lauren E.; Parlett, Andrew; Raithby, Paul R.; Walsh, Aron; Parker, Stephen C.; Beavers, Christine M.; Teat, Simon J.; Intissar, Mourad; Reber, Christian; Allan, David R. Observation of a re-entrant phase transition in the molecular complex tris(μ~2~-3,5-diisopropyl-1,2,4-triazolato-κ^2^<i>N</i>^1^:<i>N</i>^2^)trigold(I) under high pressure IUCrJ 3(5) (2016)
Space group: C 1 2/c 1
Cell volume: 15163
Cell parameters: 37.163; 13.417; 30.421; 90; 88.48; 90;  

COD ID: 1543926
CIF file Formula: - C48 H83 Au6 N18 -
Comments: Woodall, Christopher H.; Christensen, Jeppe; Skelton, Jonathan M.; Hatcher, Lauren E.; Parlett, Andrew; Raithby, Paul R.; Walsh, Aron; Parker, Stephen C.; Beavers, Christine M.; Teat, Simon J.; Intissar, Mourad; Reber, Christian; Allan, David R. Observation of a re-entrant phase transition in the molecular complex tris(μ~2~-3,5-diisopropyl-1,2,4-triazolato-κ^2^<i>N</i>^1^:<i>N</i>^2^)trigold(I) under high pressure IUCrJ 3(5) (2016)
Space group: P 1 21/n 1
Cell volume: 4947.3
Cell parameters: 23.3975; 13.301; 16.1373; 90; 99.901; 90;  

COD ID: 1543927
CIF file Formula: - C24 H42 Au3 N9 -
Comments: Woodall, Christopher H.; Christensen, Jeppe; Skelton, Jonathan M.; Hatcher, Lauren E.; Parlett, Andrew; Raithby, Paul R.; Walsh, Aron; Parker, Stephen C.; Beavers, Christine M.; Teat, Simon J.; Intissar, Mourad; Reber, Christian; Allan, David R. Observation of a re-entrant phase transition in the molecular complex tris(μ~2~-3,5-diisopropyl-1,2,4-triazolato-κ^2^<i>N</i>^1^:<i>N</i>^2^)trigold(I) under high pressure IUCrJ 3(5) (2016)
Space group: C 1 2/c 1
Cell volume: 6256
Cell parameters: 24.316; 14.341; 20.951; 90; 121.105; 90;  

COD ID: 1543928
CIF file Formula: - C24 H42 Au3 N9 -
Comments: Woodall, Christopher H.; Christensen, Jeppe; Skelton, Jonathan M.; Hatcher, Lauren E.; Parlett, Andrew; Raithby, Paul R.; Walsh, Aron; Parker, Stephen C.; Beavers, Christine M.; Teat, Simon J.; Intissar, Mourad; Reber, Christian; Allan, David R. Observation of a re-entrant phase transition in the molecular complex tris(μ~2~-3,5-diisopropyl-1,2,4-triazolato-κ^2^<i>N</i>^1^:<i>N</i>^2^)trigold(I) under high pressure IUCrJ 3(5) (2016)
Space group: C 1 2/c 1
Cell volume: 5734.5
Cell parameters: 23.7794; 14.0552; 20.087; 90; 121.333; 90;  

COD ID: 1543929
CIF file Formula: - C24 H42 Au3 N9 -
Comments: Woodall, Christopher H.; Christensen, Jeppe; Skelton, Jonathan M.; Hatcher, Lauren E.; Parlett, Andrew; Raithby, Paul R.; Walsh, Aron; Parker, Stephen C.; Beavers, Christine M.; Teat, Simon J.; Intissar, Mourad; Reber, Christian; Allan, David R. Observation of a re-entrant phase transition in the molecular complex tris(μ~2~-3,5-diisopropyl-1,2,4-triazolato-κ^2^<i>N</i>^1^:<i>N</i>^2^)trigold(I) under high pressure IUCrJ 3(5) (2016)
Space group: C 1 2/c 1
Cell volume: 5587.6
Cell parameters: 23.6575; 13.9552; 19.838; 90; 121.445; 90;  

COD ID: 1543930
CIF file Formula: - C24 H42 Au3 N9 -
Comments: Woodall, Christopher H.; Christensen, Jeppe; Skelton, Jonathan M.; Hatcher, Lauren E.; Parlett, Andrew; Raithby, Paul R.; Walsh, Aron; Parker, Stephen C.; Beavers, Christine M.; Teat, Simon J.; Intissar, Mourad; Reber, Christian; Allan, David R. Observation of a re-entrant phase transition in the molecular complex tris(μ~2~-3,5-diisopropyl-1,2,4-triazolato-κ^2^<i>N</i>^1^:<i>N</i>^2^)trigold(I) under high pressure IUCrJ 3(5) (2016)
Space group: C 1 2/c 1
Cell volume: 5474
Cell parameters: 23.5723; 13.8758; 19.647; 90; 121.589; 90;  

COD ID: 1543931
CIF file Formula: - C24 H42 Au3 N9 -
Comments: Woodall, Christopher H.; Christensen, Jeppe; Skelton, Jonathan M.; Hatcher, Lauren E.; Parlett, Andrew; Raithby, Paul R.; Walsh, Aron; Parker, Stephen C.; Beavers, Christine M.; Teat, Simon J.; Intissar, Mourad; Reber, Christian; Allan, David R. Observation of a re-entrant phase transition in the molecular complex tris(μ~2~-3,5-diisopropyl-1,2,4-triazolato-κ^2^<i>N</i>^1^:<i>N</i>^2^)trigold(I) under high pressure IUCrJ 3(5) (2016)
Space group: C 1 2/c 1
Cell volume: 5298.1
Cell parameters: 23.4383; 13.7533; 19.341; 90; 121.812; 90;  

COD ID: 1543932
CIF file Formula: - C24 H42 Au3 N9 -
Comments: Woodall, Christopher H.; Christensen, Jeppe; Skelton, Jonathan M.; Hatcher, Lauren E.; Parlett, Andrew; Raithby, Paul R.; Walsh, Aron; Parker, Stephen C.; Beavers, Christine M.; Teat, Simon J.; Intissar, Mourad; Reber, Christian; Allan, David R. Observation of a re-entrant phase transition in the molecular complex tris(μ~2~-3,5-diisopropyl-1,2,4-triazolato-κ^2^<i>N</i>^1^:<i>N</i>^2^)trigold(I) under high pressure IUCrJ 3(5) (2016)
Space group: C 1 2/c 1
Cell volume: 5256.2
Cell parameters: 23.4449; 13.6963; 19.285; 90; 121.92; 90;  

COD ID: 1543933
CIF file Formula: - C24 H42 Au3 N9 -
Comments: Woodall, Christopher H.; Christensen, Jeppe; Skelton, Jonathan M.; Hatcher, Lauren E.; Parlett, Andrew; Raithby, Paul R.; Walsh, Aron; Parker, Stephen C.; Beavers, Christine M.; Teat, Simon J.; Intissar, Mourad; Reber, Christian; Allan, David R. Observation of a re-entrant phase transition in the molecular complex tris(μ~2~-3,5-diisopropyl-1,2,4-triazolato-κ^2^<i>N</i>^1^:<i>N</i>^2^)trigold(I) under high pressure IUCrJ 3(5) (2016)
Space group: C 1 2/c 1
Cell volume: 5155.3
Cell parameters: 23.364; 13.6258; 19.112; 90; 122.08; 90;  

COD ID: 1543934
CIF file Formula: - C24 H42 Au3 N9 -
Comments: Woodall, Christopher H.; Christensen, Jeppe; Skelton, Jonathan M.; Hatcher, Lauren E.; Parlett, Andrew; Raithby, Paul R.; Walsh, Aron; Parker, Stephen C.; Beavers, Christine M.; Teat, Simon J.; Intissar, Mourad; Reber, Christian; Allan, David R. Observation of a re-entrant phase transition in the molecular complex tris(μ~2~-3,5-diisopropyl-1,2,4-triazolato-κ^2^<i>N</i>^1^:<i>N</i>^2^)trigold(I) under high pressure IUCrJ 3(5) (2016)
Space group: C 1 2/c 1
Cell volume: 5072.7
Cell parameters: 23.3195; 13.5632; 18.951; 90; 122.188; 90;  

COD ID: 1544208
CIF file Formula: - C20 H24 -
Comments: Maynard-Casely, H.E.; Hodyss, R.; Cable, M.L.; Vu, T.H.; Rahm, M. A co-crystal between benzene and ethane, an potential evaporite material for Saturn's moon Titan IuCrJ 3 (2016) 192-199
Space group: R -3 :H
Cell volume: 1233.82
Cell parameters: 15.97714; 15.97714; 5.581157; 90; 90; 120;  

COD ID: 1544300
CIF file Formula: - C12 H8 N2 -
Comments: Bajpai, Alankriti; Scott, Hayley S.; Pham, Tony; Chen, Kai-Jie; Space, Brian; Lusi, Matteo; Perry, Miranda L.; Zaworotko, Michael J. Towards an understanding of the propensity for crystalline hydrate formation by molecular compounds IUCrJ 3(6) (2016)
Space group: F d d d :2
Cell volume: 1888
Cell parameters: 9.2584; 12.936; 15.764; 90; 90; 90;  

COD ID: 1544301
CIF file Formula: - C26 H18 N2 -
Comments: Bajpai, Alankriti; Scott, Hayley S.; Pham, Tony; Chen, Kai-Jie; Space, Brian; Lusi, Matteo; Perry, Miranda L.; Zaworotko, Michael J. Towards an understanding of the propensity for crystalline hydrate formation by molecular compounds IUCrJ 3(6) (2016)
Space group: P 1 21/c 1
Cell volume: 926.28
Cell parameters: 22.1029; 5.6277; 7.5548; 90; 99.707; 90;  

COD ID: 1544302
CIF file Formula: - C20 H12 N2 -
Comments: Bajpai, Alankriti; Scott, Hayley S.; Pham, Tony; Chen, Kai-Jie; Space, Brian; Lusi, Matteo; Perry, Miranda L.; Zaworotko, Michael J. Towards an understanding of the propensity for crystalline hydrate formation by molecular compounds IUCrJ 3(6) (2016)
Space group: P n a 21
Cell volume: 1448.2
Cell parameters: 17.7436; 10.851; 7.5217; 90; 90; 90;  

COD ID: 1544303
CIF file Formula: - C20 H16 N2 O2 -
Comments: Bajpai, Alankriti; Scott, Hayley S.; Pham, Tony; Chen, Kai-Jie; Space, Brian; Lusi, Matteo; Perry, Miranda L.; Zaworotko, Michael J. Towards an understanding of the propensity for crystalline hydrate formation by molecular compounds IUCrJ 3(6) (2016)
Space group: P 1 21/c 1
Cell volume: 792.5
Cell parameters: 14.957; 4.8702; 11.199; 90; 103.719; 90;  

COD ID: 1544304
CIF file Formula: - C18 H22 N4 O4 -
Comments: Bajpai, Alankriti; Scott, Hayley S.; Pham, Tony; Chen, Kai-Jie; Space, Brian; Lusi, Matteo; Perry, Miranda L.; Zaworotko, Michael J. Towards an understanding of the propensity for crystalline hydrate formation by molecular compounds IUCrJ 3(6) (2016)
Space group: P -1
Cell volume: 455.51
Cell parameters: 7.7923; 7.9651; 8.4455; 102.627; 95.961; 114.174;  

COD ID: 1544305
CIF file Formula: - C20 H20 N2 O0 -
Comments: Bajpai, Alankriti; Scott, Hayley S.; Pham, Tony; Chen, Kai-Jie; Space, Brian; Lusi, Matteo; Perry, Miranda L.; Zaworotko, Michael J. Towards an understanding of the propensity for crystalline hydrate formation by molecular compounds IUCrJ 3(6) (2016)
Space group: P n a 21
Cell volume: 1562.2
Cell parameters: 21.105; 6.5848; 11.241; 90; 90; 90;  

COD ID: 1544306
CIF file Formula: - C16 H16 N2 O2 -
Comments: Bajpai, Alankriti; Scott, Hayley S.; Pham, Tony; Chen, Kai-Jie; Space, Brian; Lusi, Matteo; Perry, Miranda L.; Zaworotko, Michael J. Towards an understanding of the propensity for crystalline hydrate formation by molecular compounds IUCrJ 3(6) (2016)
Space group: P 1 21/c 1
Cell volume: 654.19
Cell parameters: 7.4431; 3.9111; 22.7679; 90; 99.239; 90;  

COD ID: 1544307
CIF file Formula: - C12 H12 N9 O2.75 -
Comments: Bajpai, Alankriti; Scott, Hayley S.; Pham, Tony; Chen, Kai-Jie; Space, Brian; Lusi, Matteo; Perry, Miranda L.; Zaworotko, Michael J. Towards an understanding of the propensity for crystalline hydrate formation by molecular compounds IUCrJ 3(6) (2016)
Space group: C 1 2/c 1
Cell volume: 6056
Cell parameters: 38.9915; 6.9971; 29.1584; 90; 130.424; 90;  

COD ID: 1544749
CIF file Formula: - C10 Cl8 -
Comments: Sarkar, Sounak; Row, Tayur N. Guru A heuristic approach to evaluate <i>peri</i> interactions <i>versus</i> intermolecular interactions in an overcrowded naphthalene IUCrJ 4(1) (2017)
Space group: P 1 21/n 1
Cell volume: 1258.41
Cell parameters: 9.7188; 7.1598; 18.2787; 90; 98.358; 90;  

COD ID: 1544782
CIF file Formula: - C30 H30 N4 O2 S2 Zn -
Comments: Mulijanto, Caroline Evania; Quah, Hong Sheng; Tan, Geok Kheng; Donnadieu, Bruno; Vittal, Jagadese J. Curved crystal morphology, photoreactivity and photosalient behaviour of mononuclear Zn(II) complexes IUCrJ 4(1) (2017)
Space group: F d d 2
Cell volume: 6940.9
Cell parameters: 36.662; 37.055; 5.1092; 90; 90; 90;  

COD ID: 1544783
CIF file Formula: - C28 H26 F2 N4 O6 S2 Zn -
Comments: Mulijanto, Caroline Evania; Quah, Hong Sheng; Tan, Geok Kheng; Donnadieu, Bruno; Vittal, Jagadese J. Curved crystal morphology, photoreactivity and photosalient behaviour of mononuclear Zn(II) complexes IUCrJ 4(1) (2017)
Space group: P 1 2/n 1
Cell volume: 1496.9
Cell parameters: 14.871; 4.9627; 20.315; 90; 93.183; 90;  

COD ID: 1544784
CIF file Formula: - C28 H20 F2 N4 S2 Zn -
Comments: Mulijanto, Caroline Evania; Quah, Hong Sheng; Tan, Geok Kheng; Donnadieu, Bruno; Vittal, Jagadese J. Curved crystal morphology, photoreactivity and photosalient behaviour of mononuclear Zn(II) complexes IUCrJ 4(1) (2017)
Space group: P 1 21/c 1
Cell volume: 2594.72
Cell parameters: 10.3095; 12.2083; 20.7566; 90; 96.68; 90;  

COD ID: 1544785
CIF file Formula: - C28 H20 F2 N4 S2 Zn -
Comments: Mulijanto, Caroline Evania; Quah, Hong Sheng; Tan, Geok Kheng; Donnadieu, Bruno; Vittal, Jagadese J. Curved crystal morphology, photoreactivity and photosalient behaviour of mononuclear Zn(II) complexes IUCrJ 4(1) (2017)
Space group: P n m a
Cell volume: 2573
Cell parameters: 8.276; 24.824; 12.523; 90; 90; 90;  

COD ID: 1545111
CIF file Formula: - Ba -
Comments: Arakcheeva, Alla; Bykov, Maxim; Bykova, Elena; Dubrovinsky, Leonid; Pattison, Phil; Dmitriev, Vladimir; Chapuis, Gervais Incommensurate atomic density waves in the high-pressure IVb phase of barium IUCrJ 4(2) (2017) 152-157
Space group: P 21/b 1 1
Cell volume: 625.81
Cell parameters: 11.608; 11.634; 4.634; 90; 90; 90;  

COD ID: 1545112
CIF file Formula: - Ba -
Comments: Arakcheeva, Alla; Bykov, Maxim; Bykova, Elena; Dubrovinsky, Leonid; Pattison, Phil; Dmitriev, Vladimir; Chapuis, Gervais Incommensurate atomic density waves in the high-pressure IVb phase of barium IUCrJ 4(2) (2017) 152-157
Space group: P 21/b 1 1
Cell volume: 625.727
Cell parameters: 11.6146; 11.6256; 4.6341; 90; 90; 90;  

COD ID: 1545113
CIF file Formula: - Ba -
Comments: Arakcheeva, Alla; Bykov, Maxim; Bykova, Elena; Dubrovinsky, Leonid; Pattison, Phil; Dmitriev, Vladimir; Chapuis, Gervais Incommensurate atomic density waves in the high-pressure IVb phase of barium IUCrJ 4(2) (2017) 152-157
Space group: P 21/b 1 1
Cell volume: 619.57
Cell parameters: 11.5313; 11.6527; 4.6109; 90; 90; 90;  

COD ID: 1545114
CIF file Formula: - Ba -
Comments: Arakcheeva, Alla; Bykov, Maxim; Bykova, Elena; Dubrovinsky, Leonid; Pattison, Phil; Dmitriev, Vladimir; Chapuis, Gervais Incommensurate atomic density waves in the high-pressure IVb phase of barium IUCrJ 4(2) (2017) 152-157
Space group: P 21/b 1 1
Cell volume: 615.318
Cell parameters: 11.5457; 11.5882; 4.599; 90; 90; 90;  

COD ID: 1545115
CIF file Formula: - Ba -
Comments: Arakcheeva, Alla; Bykov, Maxim; Bykova, Elena; Dubrovinsky, Leonid; Pattison, Phil; Dmitriev, Vladimir; Chapuis, Gervais Incommensurate atomic density waves in the high-pressure IVb phase of barium IUCrJ 4(2) (2017) 152-157
Space group: P 21/b 1 1
Cell volume: 611.582
Cell parameters: 11.4996; 11.5527; 4.6035; 90; 90; 90;  

COD ID: 1545116
CIF file Formula: - Ba -
Comments: Arakcheeva, Alla; Bykov, Maxim; Bykova, Elena; Dubrovinsky, Leonid; Pattison, Phil; Dmitriev, Vladimir; Chapuis, Gervais Incommensurate atomic density waves in the high-pressure IVb phase of barium IUCrJ 4(2) (2017) 152-157
Space group: P 21/b 1 1
Cell volume: 605.9
Cell parameters: 11.439; 11.53; 4.5937; 90; 90; 90;  

COD ID: 1545241
CIF file Formula: - C14 H8 O6 Pb S -
Comments: Alkordi, Mohamed H.; Belmabkhout, Youssef; Cairns, Amy; Eddaoudi, Mohamed Metal‒organic frameworks for H~2~ and CH~4~ storage: insights on the pore geometry‒sorption energetics relationship IUCrJ 4(2) (2017) 131-135
Space group: P n m a
Cell volume: 1482.85
Cell parameters: 5.874; 13.082; 19.297; 90; 90; 90;  

COD ID: 1545537
CIF file Formula: - C26 H23 Cl N2 O7 -
Comments: Bolla, Geetha; Chernyshev, Vladimir; Nangia, Ashwini Acemetacin cocrystal structures by powder X-ray diffraction IUCrJ 4(3) (2017)
Space group: P 1 21/c 1
Cell volume: 2372.5
Cell parameters: 23.14; 5.19; 21.2642; 90; 111.714; 90;  

COD ID: 1545538
CIF file Formula: - C27 H26 Cl N3 O8 -
Comments: Bolla, Geetha; Chernyshev, Vladimir; Nangia, Ashwini Acemetacin cocrystal structures by powder X-ray diffraction IUCrJ 4(3) (2017)
Space group: P -1
Cell volume: 1335.2
Cell parameters: 21.348; 4.1931; 15.2174; 90.567; 101.4; 89.473;  

COD ID: 1545539
CIF file Formula: - C27 H24 Cl N3 O7 -
Comments: Bolla, Geetha; Chernyshev, Vladimir; Nangia, Ashwini Acemetacin cocrystal structures by powder X-ray diffraction IUCrJ 4(3) (2017)
Space group: P 1 21/c 1
Cell volume: 2540.6
Cell parameters: 4.8977; 40.914; 12.8874; 90; 100.328; 90;  

COD ID: 1545540
CIF file Formula: - C28 H25 Cl N2 O8 -
Comments: Bolla, Geetha; Chernyshev, Vladimir; Nangia, Ashwini Acemetacin cocrystal structures by powder X-ray diffraction IUCrJ 4(3) (2017)
Space group: P 1 21 1
Cell volume: 1295.5
Cell parameters: 17.2939; 4.8191; 16.9544; 90; 113.529; 90;  

COD ID: 1545541
CIF file Formula: - C26 H27 Cl N2 O7 -
Comments: Bolla, Geetha; Chernyshev, Vladimir; Nangia, Ashwini Acemetacin cocrystal structures by powder X-ray diffraction IUCrJ 4(3) (2017)
Space group: P -1
Cell volume: 1238.8
Cell parameters: 11.7638; 20.5548; 5.1627; 89.543; 93.3; 96.276;  

COD ID: 1545680
CIF file

Original IUCr paper

 Formula: - C14 H10 Cl2 N2 O2 -
Comments: Mittapalli, Sudhir; Sravanakumar Perumalla, D.; Nangia, Ashwini Mechanochemical synthesis of <i>N</i>-salicylideneaniline: thermosalient effect of polymorphic crystals IUCrJ 4(3) (2017)
Space group: P -1
Cell volume: 673.27
Cell parameters: 8.4492; 9.1167; 9.1545; 81.461; 77.033; 80.551;  

COD ID: 1545681
CIF file

Original IUCr paper

 Formula: - C14 H10 Cl2 N2 O2 -
Comments: Mittapalli, Sudhir; Sravanakumar Perumalla, D.; Nangia, Ashwini Mechanochemical synthesis of <i>N</i>-salicylideneaniline: thermosalient effect of polymorphic crystals IUCrJ 4(3) (2017)
Space group: P -1
Cell volume: 1322.24
Cell parameters: 8.3558; 12.7516; 13.0135; 78.05; 77.167; 88.734;  

COD ID: 1545682
CIF file

Original IUCr paper

 Formula: - C14 H10 Cl2 N2 O2 -
Comments: Mittapalli, Sudhir; Sravanakumar Perumalla, D.; Nangia, Ashwini Mechanochemical synthesis of <i>N</i>-salicylideneaniline: thermosalient effect of polymorphic crystals IUCrJ 4(3) (2017)
Space group: P -1
Cell volume: 1345.3
Cell parameters: 7.2798; 13.2794; 14.5473; 87.618; 80.816; 75.707;  

COD ID: 1545683
CIF file Formula: - C14 H10 Cl2 N2 O2 -
Comments: Mittapalli, Sudhir; Sravanakumar Perumalla, D.; Nangia, Ashwini Mechanochemical synthesis of <i>N</i>-salicylideneaniline: thermosalient effect of polymorphic crystals IUCrJ 4(3) (2017)
Space group: P -1
Cell volume: 1386.5
Cell parameters: 7.4309; 13.296; 14.694; 87.6; 80.034; 75.859;  

COD ID: 1545684
CIF file Formula: - C14 H10 Br2 N2 O2 -
Comments: Mittapalli, Sudhir; Sravanakumar Perumalla, D.; Nangia, Ashwini Mechanochemical synthesis of <i>N</i>-salicylideneaniline: thermosalient effect of polymorphic crystals IUCrJ 4(3) (2017)
Space group: P -1
Cell volume: 694.45
Cell parameters: 8.3928; 9.2815; 9.3877; 81.62; 75.049; 81.589;  

COD ID: 1545685
CIF file Formula: - C14 H10 I2 N2 O2 -
Comments: Mittapalli, Sudhir; Sravanakumar Perumalla, D.; Nangia, Ashwini Mechanochemical synthesis of <i>N</i>-salicylideneaniline: thermosalient effect of polymorphic crystals IUCrJ 4(3) (2017)
Space group: P -1
Cell volume: 738.36
Cell parameters: 8.4678; 9.6066; 9.6522; 81.239; 84.45; 72.336;  

COD ID: 1545809
CIF file Formula: - C32 H36 N4 O4 -
Comments: Mir, Niyaz A.; Dubey, Ritesh; Desiraju, Gautam R. Four- and five-component molecular solids: crystal engineering strategies based on structural inequivalence IUCrJ 3(2) (2016) 96-101
Space group: P 1 21/n 1
Cell volume: 1405.8
Cell parameters: 7.8566; 21.336; 8.3872; 90; 90.911; 90;  

COD ID: 1545810
CIF file Formula: - C30 H34 N2 O4 S2 -
Comments: Mir, Niyaz A.; Dubey, Ritesh; Desiraju, Gautam R. Four- and five-component molecular solids: crystal engineering strategies based on structural inequivalence IUCrJ 3(2) (2016) 96-101
Space group: P 1 21/n 1
Cell volume: 1371.1
Cell parameters: 7.7971; 22.217; 7.9179; 90; 91.479; 90;  

COD ID: 1545811
CIF file Formula: - C43 H49 N5 O4 -
Comments: Mir, Niyaz A.; Dubey, Ritesh; Desiraju, Gautam R. Four- and five-component molecular solids: crystal engineering strategies based on structural inequivalence IUCrJ 3(2) (2016) 96-101
Space group: P -1
Cell volume: 969
Cell parameters: 7.409; 8.781; 15.36; 81.63; 86.57; 78.64;  

COD ID: 1545812
CIF file Formula: - C29 H30 N2 O2 -
Comments: Mir, Niyaz A.; Dubey, Ritesh; Desiraju, Gautam R. Four- and five-component molecular solids: crystal engineering strategies based on structural inequivalence IUCrJ 3(2) (2016) 96-101
Space group: P 1 21/c 1
Cell volume: 2357
Cell parameters: 7.5571; 24.125; 12.9363; 90; 92.034; 90;  

COD ID: 1545813
CIF file Formula: - C34 H38 N2 O4 -
Comments: Mir, Niyaz A.; Dubey, Ritesh; Desiraju, Gautam R. Four- and five-component molecular solids: crystal engineering strategies based on structural inequivalence IUCrJ 3(2) (2016) 96-101
Space group: P 1 21/n 1
Cell volume: 1446.6
Cell parameters: 8.292; 20.615; 8.47; 90; 92.435; 90;  

COD ID: 1545814
CIF file Formula: - C44 H46 N6 O4 -
Comments: Mir, Niyaz A.; Dubey, Ritesh; Desiraju, Gautam R. Four- and five-component molecular solids: crystal engineering strategies based on structural inequivalence IUCrJ 3(2) (2016) 96-101
Space group: P -1
Cell volume: 924.6
Cell parameters: 7.485; 8.797; 14.171; 96.618; 93.306; 91.826;  

COD ID: 1545815
CIF file Formula: - C42 H44 N4 O4 S2 -
Comments: Mir, Niyaz A.; Dubey, Ritesh; Desiraju, Gautam R. Four- and five-component molecular solids: crystal engineering strategies based on structural inequivalence IUCrJ 3(2) (2016) 96-101
Space group: P -1
Cell volume: 916.5
Cell parameters: 7.492; 9.069; 13.643; 98.069; 92.516; 91.428;  

COD ID: 1545816
CIF file Formula: - C90 H96 N10 O8 -
Comments: Mir, Niyaz A.; Dubey, Ritesh; Desiraju, Gautam R. Four- and five-component molecular solids: crystal engineering strategies based on structural inequivalence IUCrJ 3(2) (2016) 96-101
Space group: P -1
Cell volume: 1919.9
Cell parameters: 7.3795; 8.8871; 29.533; 89.495; 84.054; 85.281;  

COD ID: 1545817
CIF file Formula: - C75 H73 N8 O6 -
Comments: Mir, Niyaz A.; Dubey, Ritesh; Desiraju, Gautam R. Four- and five-component molecular solids: crystal engineering strategies based on structural inequivalence IUCrJ 3(2) (2016) 96-101
Space group: P -1
Cell volume: 1524
Cell parameters: 7.478; 8.739; 23.37; 92.36; 90.29; 93.131;  

COD ID: 1545818
CIF file Formula: - C46 H48 N4 O4 -
Comments: Mir, Niyaz A.; Dubey, Ritesh; Desiraju, Gautam R. Four- and five-component molecular solids: crystal engineering strategies based on structural inequivalence IUCrJ 3(2) (2016) 96-101
Space group: P -1
Cell volume: 942
Cell parameters: 7.528; 8.948; 14.11; 96.219; 94.61; 90.598;  

COD ID: 1545819
CIF file Formula: - C44 H48 N6 O4 -
Comments: Mir, Niyaz A.; Dubey, Ritesh; Desiraju, Gautam R. Four- and five-component molecular solids: crystal engineering strategies based on structural inequivalence IUCrJ 3(2) (2016) 96-101
Space group: P -1
Cell volume: 931.9
Cell parameters: 7.4957; 8.7882; 14.308; 97.049; 94.334; 91.781;  

COD ID: 1545820
CIF file Formula: - C42 H46 N4 O4 S2 -
Comments: Mir, Niyaz A.; Dubey, Ritesh; Desiraju, Gautam R. Four- and five-component molecular solids: crystal engineering strategies based on structural inequivalence IUCrJ 3(2) (2016) 96-101
Space group: P -1
Cell volume: 937
Cell parameters: 7.531; 9.026; 13.941; 98.18; 92.03; 91.235;  

COD ID: 1545821
CIF file Formula: - C75 H75 N8 O6 -
Comments: Mir, Niyaz A.; Dubey, Ritesh; Desiraju, Gautam R. Four- and five-component molecular solids: crystal engineering strategies based on structural inequivalence IUCrJ 3(2) (2016) 96-101
Space group: P -1
Cell volume: 1533.34
Cell parameters: 7.4611; 8.7285; 23.6219; 92.85; 91.347; 93.317;  

COD ID: 1545822
CIF file Formula: - C77 H79 N8 O5 -
Comments: Mir, Niyaz A.; Dubey, Ritesh; Desiraju, Gautam R. Four- and five-component molecular solids: crystal engineering strategies based on structural inequivalence IUCrJ 3(2) (2016) 96-101
Space group: P -1
Cell volume: 1537.18
Cell parameters: 7.4709; 8.7326; 23.6381; 92.857; 91.317; 93.293;  

COD ID: 1545823
CIF file Formula: - C77 H77 N6 O6 -
Comments: Mir, Niyaz A.; Dubey, Ritesh; Desiraju, Gautam R. Four- and five-component molecular solids: crystal engineering strategies based on structural inequivalence IUCrJ 3(2) (2016) 96-101
Space group: P -1
Cell volume: 1554.77
Cell parameters: 7.4914; 8.8265; 23.583; 92.722; 92.976; 91.626;  

COD ID: 1545824
CIF file Formula: - C46 H50 N4 O4 -
Comments: Mir, Niyaz A.; Dubey, Ritesh; Desiraju, Gautam R. Four- and five-component molecular solids: crystal engineering strategies based on structural inequivalence IUCrJ 3(2) (2016) 96-101
Space group: P -1
Cell volume: 948.9
Cell parameters: 7.5407; 8.9198; 14.284; 96.506; 96.093; 90.634;  

COD ID: 1545825
CIF file Formula: - C27 H38 N2 O2 -
Comments: Mir, Niyaz A.; Dubey, Ritesh; Desiraju, Gautam R. Four- and five-component molecular solids: crystal engineering strategies based on structural inequivalence IUCrJ 3(2) (2016) 96-101
Space group: P 1 21/c 1
Cell volume: 2428
Cell parameters: 8.356; 24.894; 11.744; 90; 96.324; 90;  

COD ID: 1545826
CIF file Formula: - C50 H52 N4 O4 -
Comments: Mir, Niyaz A.; Dubey, Ritesh; Desiraju, Gautam R. Four- and five-component molecular solids: crystal engineering strategies based on structural inequivalence IUCrJ 3(2) (2016) 96-101
Space group: P -1
Cell volume: 1028.8
Cell parameters: 7.546; 9.4647; 14.8318; 85.58; 77.14; 86.77;  

COD ID: 1545827
CIF file Formula: - C42 H48 N6 O4 -
Comments: Mir, Niyaz A.; Dubey, Ritesh; Desiraju, Gautam R. Four- and five-component molecular solids: crystal engineering strategies based on structural inequivalence IUCrJ 3(2) (2016) 96-101
Space group: P -1
Cell volume: 938
Cell parameters: 7.324; 8.723; 15.107; 82.27; 88.73; 78.76;  

COD ID: 1545828
CIF file Formula: - C31 H30 N2 O2 -
Comments: Mir, Niyaz A.; Dubey, Ritesh; Desiraju, Gautam R. Four- and five-component molecular solids: crystal engineering strategies based on structural inequivalence IUCrJ 3(2) (2016) 96-101
Space group: P 1 21/c 1
Cell volume: 2409.8
Cell parameters: 8.0059; 24.903; 12.0892; 90; 91.065; 90;  

COD ID: 1545829
CIF file Formula: - C44 H50 N4 O4 -
Comments: Mir, Niyaz A.; Dubey, Ritesh; Desiraju, Gautam R. Four- and five-component molecular solids: crystal engineering strategies based on structural inequivalence IUCrJ 3(2) (2016) 96-101
Space group: P -1
Cell volume: 985
Cell parameters: 7.195; 8.865; 15.981; 80.52; 84.2; 79.19;  

COD ID: 1545830
CIF file

Original IUCr paper

 Formula: - C9 H11 N5 O4 S2 -
Comments: Bolla, Geetha; Nangia, Ashwini Binary and ternary cocrystals of sulfa drug acetazolamide with pyridine carboxamides and cyclic amides IUCrJ 3(2) (2016) 152-160
Space group: P 1 21/n 1
Cell volume: 1345.7
Cell parameters: 4.9138; 33.192; 8.3659; 90; 99.52; 90;  

COD ID: 1545831
CIF file

Original IUCr paper

 Formula: - C14 H16 N6 O5 S2 -
Comments: Bolla, Geetha; Nangia, Ashwini Binary and ternary cocrystals of sulfa drug acetazolamide with pyridine carboxamides and cyclic amides IUCrJ 3(2) (2016) 152-160
Space group: P -1
Cell volume: 916.19
Cell parameters: 6.8501; 11.3563; 12.3387; 82.288; 81.856; 75.804;  

COD ID: 1545832
CIF file

Original IUCr paper

 Formula: - C10 H19 N5 O5 S2 -
Comments: Bolla, Geetha; Nangia, Ashwini Binary and ternary cocrystals of sulfa drug acetazolamide with pyridine carboxamides and cyclic amides IUCrJ 3(2) (2016) 152-160
Space group: P -1
Cell volume: 792.65
Cell parameters: 4.9969; 11.6983; 14.6244; 70.868; 81.892; 80.262;  

COD ID: 1545833
CIF file

Original IUCr paper

 Formula: - C5 H9 N4 O3.5 S2.5 -
Comments: Bolla, Geetha; Nangia, Ashwini Binary and ternary cocrystals of sulfa drug acetazolamide with pyridine carboxamides and cyclic amides IUCrJ 3(2) (2016) 152-160
Space group: C 1 2/c 1
Cell volume: 4322
Cell parameters: 52.62; 4.816; 17.814; 90; 106.785; 90;  

COD ID: 1545834
CIF file

Original IUCr paper

 Formula: - C10 H13 N5 O4 S2 -
Comments: Bolla, Geetha; Nangia, Ashwini Binary and ternary cocrystals of sulfa drug acetazolamide with pyridine carboxamides and cyclic amides IUCrJ 3(2) (2016) 152-160
Space group: P 1 c 1
Cell volume: 2124
Cell parameters: 11.3972; 18.1641; 10.338; 90; 97.046; 90;  

COD ID: 1545835
CIF file

Original IUCr paper

 Formula: - C10 H12 N6 O4 S2 -
Comments: Bolla, Geetha; Nangia, Ashwini Binary and ternary cocrystals of sulfa drug acetazolamide with pyridine carboxamides and cyclic amides IUCrJ 3(2) (2016) 152-160
Space group: P -1
Cell volume: 737.2
Cell parameters: 5.1477; 10.8147; 14.2604; 69.797; 85.463; 81.889;  

COD ID: 1545836
CIF file

Original IUCr paper

 Formula: - C15 H17 N7 O5 S2 -
Comments: Bolla, Geetha; Nangia, Ashwini Binary and ternary cocrystals of sulfa drug acetazolamide with pyridine carboxamides and cyclic amides IUCrJ 3(2) (2016) 152-160
Space group: P -1
Cell volume: 977.14
Cell parameters: 7.0347; 10.2539; 13.7934; 81.685; 83.028; 88.283;  

COD ID: 1545837
CIF file

Original IUCr paper

 Formula: - C10 H15 N5 O6 S2 -
Comments: Bolla, Geetha; Nangia, Ashwini Binary and ternary cocrystals of sulfa drug acetazolamide with pyridine carboxamides and cyclic amides IUCrJ 3(2) (2016) 152-160
Space group: P -1
Cell volume: 775.22
Cell parameters: 7.7872; 10.213; 10.2464; 88.192; 76.587; 77.996;  

COD ID: 1545838
CIF file

Original IUCr paper

 Formula: - C14 H24 N6 O5 S2 -
Comments: Bolla, Geetha; Nangia, Ashwini Binary and ternary cocrystals of sulfa drug acetazolamide with pyridine carboxamides and cyclic amides IUCrJ 3(2) (2016) 152-160
Space group: P 1 21/c 1
Cell volume: 1969.88
Cell parameters: 9.66166; 23.4685; 8.84352; 90; 100.773; 90;  

COD ID: 1545839
CIF file Formula: - C38 H52 N6 O4 -
Comments: Dubey, Ritesh; Mir, Niyaz A.; Desiraju, Gautam R. Quaternary cocrystals: combinatorial synthetic strategies based on long-range synthon Aufbau modules (LSAM) IUCrJ 3(2) (2016) 102-107
Space group: P -1
Cell volume: 897.56
Cell parameters: 8.8712; 10.1819; 11.2862; 114.633; 93.749; 101;  

COD ID: 1545840
CIF file Formula: - C120 H160 N16 O17 -
Comments: Dubey, Ritesh; Mir, Niyaz A.; Desiraju, Gautam R. Quaternary cocrystals: combinatorial synthetic strategies based on long-range synthon Aufbau modules (LSAM) IUCrJ 3(2) (2016) 102-107
Space group: C 1 2/c 1
Cell volume: 2893
Cell parameters: 15.533; 8.564; 21.8; 90; 93.873; 90;  

COD ID: 1545841
CIF file Formula: - C36 H48 N6 O6 -
Comments: Dubey, Ritesh; Mir, Niyaz A.; Desiraju, Gautam R. Quaternary cocrystals: combinatorial synthetic strategies based on long-range synthon Aufbau modules (LSAM) IUCrJ 3(2) (2016) 102-107
Space group: P 1 21/c 1
Cell volume: 3622.9
Cell parameters: 15.6084; 13.4786; 17.2209; 90; 90.2; 90;  

COD ID: 1545842
CIF file Formula: - C64 H56 N4 O4 -
Comments: Dubey, Ritesh; Mir, Niyaz A.; Desiraju, Gautam R. Quaternary cocrystals: combinatorial synthetic strategies based on long-range synthon Aufbau modules (LSAM) IUCrJ 3(2) (2016) 102-107
Space group: P -1
Cell volume: 1212
Cell parameters: 9.0005; 10.0381; 14.4894; 108.432; 101.78; 90.484;  

COD ID: 1545843
CIF file Formula: - C29 H31 N3 O2 -
Comments: Dubey, Ritesh; Mir, Niyaz A.; Desiraju, Gautam R. Quaternary cocrystals: combinatorial synthetic strategies based on long-range synthon Aufbau modules (LSAM) IUCrJ 3(2) (2016) 102-107
Space group: P -1
Cell volume: 1199.2
Cell parameters: 8.9943; 9.5169; 14.927; 74.162; 77.589; 89.115;  

COD ID: 1545844
CIF file Formula: - C62 H54 N6 O4 -
Comments: Dubey, Ritesh; Mir, Niyaz A.; Desiraju, Gautam R. Quaternary cocrystals: combinatorial synthetic strategies based on long-range synthon Aufbau modules (LSAM) IUCrJ 3(2) (2016) 102-107
Space group: P -1
Cell volume: 1206.5
Cell parameters: 9.034; 9.889; 14.505; 107.761; 101.019; 91.432;  

COD ID: 1545845
CIF file Formula: - C54 H54 N6 O6 -
Comments: Dubey, Ritesh; Mir, Niyaz A.; Desiraju, Gautam R. Quaternary cocrystals: combinatorial synthetic strategies based on long-range synthon Aufbau modules (LSAM) IUCrJ 3(2) (2016) 102-107
Space group: P -1
Cell volume: 1116.4
Cell parameters: 8.6332; 9.0194; 14.869; 105.2; 91.263; 91.519;  

COD ID: 1545846
CIF file Formula: - C44 H44 N6 O6 -
Comments: Dubey, Ritesh; Mir, Niyaz A.; Desiraju, Gautam R. Quaternary cocrystals: combinatorial synthetic strategies based on long-range synthon Aufbau modules (LSAM) IUCrJ 3(2) (2016) 102-107
Space group: P -1
Cell volume: 950.9
Cell parameters: 7.812; 8.763; 14.3; 95.009; 95.415; 101.04;  

COD ID: 1545847
CIF file Formula: - C56 H56 N6 O8 -
Comments: Dubey, Ritesh; Mir, Niyaz A.; Desiraju, Gautam R. Quaternary cocrystals: combinatorial synthetic strategies based on long-range synthon Aufbau modules (LSAM) IUCrJ 3(2) (2016) 102-107
Space group: P -1
Cell volume: 1176.1
Cell parameters: 10.151; 11.2084; 12.3363; 102.012; 105.153; 112.368;  

COD ID: 1545848
CIF file Formula: - C38 H46 N4 O4 S2 -
Comments: Dubey, Ritesh; Mir, Niyaz A.; Desiraju, Gautam R. Quaternary cocrystals: combinatorial synthetic strategies based on long-range synthon Aufbau modules (LSAM) IUCrJ 3(2) (2016) 102-107
Space group: P -1
Cell volume: 903.5
Cell parameters: 8.662; 10.289; 11.523; 65.003; 76.93; 80.277;  

COD ID: 1545849
CIF file Formula: - C24 H23 N2 O2 -
Comments: Dubey, Ritesh; Mir, Niyaz A.; Desiraju, Gautam R. Quaternary cocrystals: combinatorial synthetic strategies based on long-range synthon Aufbau modules (LSAM) IUCrJ 3(2) (2016) 102-107
Space group: P -1
Cell volume: 989.5
Cell parameters: 8.971; 10.078; 11.666; 109.665; 94.353; 90.742;  

COD ID: 1545850
CIF file Formula: - C42 H58 N4 O4 -
Comments: Dubey, Ritesh; Mir, Niyaz A.; Desiraju, Gautam R. Quaternary cocrystals: combinatorial synthetic strategies based on long-range synthon Aufbau modules (LSAM) IUCrJ 3(2) (2016) 102-107
Space group: P 1 21/c 1
Cell volume: 1939.7
Cell parameters: 11.4579; 11.8325; 14.9792; 90; 107.229; 90;  

COD ID: 1545851
CIF file Formula: - C46 H44 N6 O4 -
Comments: Dubey, Ritesh; Mir, Niyaz A.; Desiraju, Gautam R. Quaternary cocrystals: combinatorial synthetic strategies based on long-range synthon Aufbau modules (LSAM) IUCrJ 3(2) (2016) 102-107
Space group: P -1
Cell volume: 1933
Cell parameters: 8.983; 12.712; 17.561; 89.485; 76.291; 82.933;  

COD ID: 1545852
CIF file Formula: - C23 H22 N3 O2 -
Comments: Dubey, Ritesh; Mir, Niyaz A.; Desiraju, Gautam R. Quaternary cocrystals: combinatorial synthetic strategies based on long-range synthon Aufbau modules (LSAM) IUCrJ 3(2) (2016) 102-107
Space group: P -1
Cell volume: 956.7
Cell parameters: 8.778; 10.491; 12.095; 66.387; 81.548; 69.631;  

COD ID: 1545853
CIF file Formula: - C46 H50 N4 O4 -
Comments: Dubey, Ritesh; Mir, Niyaz A.; Desiraju, Gautam R. Quaternary cocrystals: combinatorial synthetic strategies based on long-range synthon Aufbau modules (LSAM) IUCrJ 3(2) (2016) 102-107
Space group: P -1
Cell volume: 944.3
Cell parameters: 8.921; 10.723; 10.954; 67.417; 81.183; 78.367;  

COD ID: 1545854
CIF file Formula: - C40 H48 N6 O6 -
Comments: Dubey, Ritesh; Mir, Niyaz A.; Desiraju, Gautam R. Quaternary cocrystals: combinatorial synthetic strategies based on long-range synthon Aufbau modules (LSAM) IUCrJ 3(2) (2016) 102-107
Space group: P -1
Cell volume: 915
Cell parameters: 8.284; 8.564; 14.6; 78.65; 87.26; 64.4;  

COD ID: 1545855
CIF file Formula: - C44 H40 N6 O6 -
Comments: Dubey, Ritesh; Mir, Niyaz A.; Desiraju, Gautam R. Quaternary cocrystals: combinatorial synthetic strategies based on long-range synthon Aufbau modules (LSAM) IUCrJ 3(2) (2016) 102-107
Space group: P -1
Cell volume: 1850
Cell parameters: 9.012; 11.241; 18.355; 94.296; 93.207; 92.248;  

COD ID: 1545856
CIF file Formula: - C56 H48 N8 O6 -
Comments: Dubey, Ritesh; Mir, Niyaz A.; Desiraju, Gautam R. Quaternary cocrystals: combinatorial synthetic strategies based on long-range synthon Aufbau modules (LSAM) IUCrJ 3(2) (2016) 102-107
Space group: P -1
Cell volume: 1127.3
Cell parameters: 7.576; 9.081; 16.503; 96.651; 90.601; 91.433;  

COD ID: 1545857
CIF file Formula: - C44 H46 N4 O6 -
Comments: Dubey, Ritesh; Mir, Niyaz A.; Desiraju, Gautam R. Quaternary cocrystals: combinatorial synthetic strategies based on long-range synthon Aufbau modules (LSAM) IUCrJ 3(2) (2016) 102-107
Space group: P 1 21/c 1
Cell volume: 1891.2
Cell parameters: 8.876; 11.941; 17.98; 90; 97.072; 90;  

COD ID: 1545858
CIF file Formula: - C66 H84 I6 N12 Zn3 -
Comments: Hoshino, Manabu; Khutia, Anupam; Xing, Hongzhu; Inokuma, Yasuhide; Fujita, Makoto The crystalline sponge method updated IUCrJ 3(2) (2016) 139-151
Space group: C 1 2/c 1
Cell volume: 15103
Cell parameters: 34.376; 15.0832; 29.6413; 90; 100.675; 90;  

COD ID: 1545859
CIF file Formula: - C73.5 H78.76 I6 N12 Zn3 -
Comments: Hoshino, Manabu; Khutia, Anupam; Xing, Hongzhu; Inokuma, Yasuhide; Fujita, Makoto The crystalline sponge method updated IUCrJ 3(2) (2016) 139-151
Space group: C 1 2/c 1
Cell volume: 15821.6
Cell parameters: 35.0725; 14.8911; 30.9658; 90; 101.956; 90;  

COD ID: 1545860
CIF file Formula: - C285 H317 I24 N48 O15 Zn12 -
Comments: Hoshino, Manabu; Khutia, Anupam; Xing, Hongzhu; Inokuma, Yasuhide; Fujita, Makoto The crystalline sponge method updated IUCrJ 3(2) (2016) 139-151
Space group: P 1 21 1
Cell volume: 16430.2
Cell parameters: 32.8072; 14.9123; 34.9062; 90; 105.822; 90;  

COD ID: 1545861
CIF file Formula: - C61.47 H64.79 I6.01 N12 O4.06 Zn3 -
Comments: Hoshino, Manabu; Khutia, Anupam; Xing, Hongzhu; Inokuma, Yasuhide; Fujita, Makoto The crystalline sponge method updated IUCrJ 3(2) (2016) 139-151
Space group: C 1 2/c 1
Cell volume: 15397
Cell parameters: 34.4746; 15.0255; 30.1535; 90; 99.681; 90;  

COD ID: 1545862
CIF file Formula: - C75 H72 I6 N12 O10.5 Zn3 -
Comments: Hoshino, Manabu; Khutia, Anupam; Xing, Hongzhu; Inokuma, Yasuhide; Fujita, Makoto The crystalline sponge method updated IUCrJ 3(2) (2016) 139-151
Space group: C 1 2/c 1
Cell volume: 16472.2
Cell parameters: 34.1414; 14.5641; 34.9597; 90; 108.633; 90;  

COD ID: 1545863
CIF file Formula: - C67 H66 I6 N12 O9 Zn3 -
Comments: Hoshino, Manabu; Khutia, Anupam; Xing, Hongzhu; Inokuma, Yasuhide; Fujita, Makoto The crystalline sponge method updated IUCrJ 3(2) (2016) 139-151
Space group: C 1 2/c 1
Cell volume: 15596.7
Cell parameters: 34.9043; 14.955; 30.3469; 90; 100.074; 90;  

COD ID: 1545864
CIF file Formula: - C69.69 H80.8 I6 N14.11 Zn3 -
Comments: Hoshino, Manabu; Khutia, Anupam; Xing, Hongzhu; Inokuma, Yasuhide; Fujita, Makoto The crystalline sponge method updated IUCrJ 3(2) (2016) 139-151
Space group: C 1 2/c 1
Cell volume: 16179.1
Cell parameters: 36.8116; 14.6974; 30.6993; 90; 103.07; 90;  

COD ID: 1545865
CIF file Formula: - C58.32 H48.8 I6 N14.2 O6.61 Zn3 -
Comments: Hoshino, Manabu; Khutia, Anupam; Xing, Hongzhu; Inokuma, Yasuhide; Fujita, Makoto The crystalline sponge method updated IUCrJ 3(2) (2016) 139-151
Space group: C 1 2/c 1
Cell volume: 14266.7
Cell parameters: 32.5791; 15.2458; 29.0346; 90; 98.398; 90;  

COD ID: 1545866
CIF file Formula: - C64.44 H65.6 I6 N12 O1.48 Zn3 -
Comments: Hoshino, Manabu; Khutia, Anupam; Xing, Hongzhu; Inokuma, Yasuhide; Fujita, Makoto The crystalline sponge method updated IUCrJ 3(2) (2016) 139-151
Space group: C 1 2/c 1
Cell volume: 15693.4
Cell parameters: 35.1288; 14.767; 30.8649; 90; 101.432; 90;  

COD ID: 1545867
CIF file Formula: - C120.9 H108 I11.99 N24 O12.59 Zn5.99 -
Comments: Hoshino, Manabu; Khutia, Anupam; Xing, Hongzhu; Inokuma, Yasuhide; Fujita, Makoto The crystalline sponge method updated IUCrJ 3(2) (2016) 139-151
Space group: P -1
Cell volume: 7364.6
Cell parameters: 14.8292; 17.9234; 29.9062; 96.836; 93.529; 110.142;  

COD ID: 1545868
CIF file Formula: - C123 H113.6 I12 N24 O12.14 Zn6 -
Comments: Hoshino, Manabu; Khutia, Anupam; Xing, Hongzhu; Inokuma, Yasuhide; Fujita, Makoto The crystalline sponge method updated IUCrJ 3(2) (2016) 139-151
Space group: P -1
Cell volume: 7355
Cell parameters: 14.8303; 17.913; 29.8943; 96.803; 93.488; 110.229;  

COD ID: 1545869
CIF file Formula: - C123 H112.85 I11.99 N24 O12.39 Zn5.99 -
Comments: Hoshino, Manabu; Khutia, Anupam; Xing, Hongzhu; Inokuma, Yasuhide; Fujita, Makoto The crystalline sponge method updated IUCrJ 3(2) (2016) 139-151
Space group: P -1
Cell volume: 7355
Cell parameters: 14.8303; 17.913; 29.8943; 96.803; 93.488; 110.229;  

COD ID: 1545870
CIF file Formula: - C71.25 H57.96 Br1.92 I6 N12 Zn3 -
Comments: Hoshino, Manabu; Khutia, Anupam; Xing, Hongzhu; Inokuma, Yasuhide; Fujita, Makoto The crystalline sponge method updated IUCrJ 3(2) (2016) 139-151
Space group: C 1 2/c 1
Cell volume: 16294.2
Cell parameters: 35.8691; 14.8864; 31.2823; 90; 102.711; 90;  

COD ID: 1545871
CIF file Formula: - C60.92 H58.15 I6 N12 O5.89 Zn3 -
Comments: Hoshino, Manabu; Khutia, Anupam; Xing, Hongzhu; Inokuma, Yasuhide; Fujita, Makoto The crystalline sponge method updated IUCrJ 3(2) (2016) 139-151
Space group: C 1 2/c 1
Cell volume: 15399.6
Cell parameters: 34.0465; 14.9235; 30.8377; 90; 100.629; 90;  

COD ID: 1546012
CIF file

Original IUCr paper

 Formula: - C12 H10 Cl I O4 -
Comments: Cavallo, Gabriella; Murray, Jane S.; Politzer, Peter; Pilati, Tullio; Ursini, Maurizio; Resnati, Giuseppe Halogen bonding in hypervalent iodine and bromine derivatives: halonium salts IUCrJ 4(4) (2017)
Space group: P 1 21/c 1
Cell volume: 2592.1
Cell parameters: 12.232; 12.7073; 17.15; 90; 103.5; 90;  

COD ID: 1546013
CIF file Formula: - C12 H10 F6 I P -
Comments: Cavallo, Gabriella; Murray, Jane S.; Politzer, Peter; Pilati, Tullio; Ursini, Maurizio; Resnati, Giuseppe Halogen bonding in hypervalent iodine and bromine derivatives: halonium salts IUCrJ 4(4) (2017)
Space group: P 1 21/n 1
Cell volume: 1413.1
Cell parameters: 5.9721; 12.9442; 18.387; 90; 96.195; 90;  

COD ID: 1546014
CIF file Formula: - C33 H22 Cl2 F18 I2 O3 -
Comments: Cavallo, Gabriella; Murray, Jane S.; Politzer, Peter; Pilati, Tullio; Ursini, Maurizio; Resnati, Giuseppe Halogen bonding in hypervalent iodine and bromine derivatives: halonium salts IUCrJ 4(4) (2017)
Space group: P -1
Cell volume: 1913
Cell parameters: 11.7183; 13.4322; 14.8978; 113.429; 107.498; 101.366;  

COD ID: 1546015
CIF file Formula: - C36 H24 B0.5 Br5.5 F8 -
Comments: Cavallo, Gabriella; Murray, Jane S.; Politzer, Peter; Pilati, Tullio; Ursini, Maurizio; Resnati, Giuseppe Halogen bonding in hypervalent iodine and bromine derivatives: halonium salts IUCrJ 4(4) (2017)
Space group: P 43 3 2
Cell volume: 3669.9
Cell parameters: 15.4248; 15.4248; 15.4248; 90; 90; 90;  

COD ID: 1546016
CIF file Formula: - C36 H24 B Br3 Cl2 F10 -
Comments: Cavallo, Gabriella; Murray, Jane S.; Politzer, Peter; Pilati, Tullio; Ursini, Maurizio; Resnati, Giuseppe Halogen bonding in hypervalent iodine and bromine derivatives: halonium salts IUCrJ 4(4) (2017)
Space group: P 41 3 2
Cell volume: 3574.9
Cell parameters: 15.2905; 15.2905; 15.2905; 90; 90; 90;  

COD ID: 1546017
CIF file Formula: - C14 H12 B Br F4 O2 -
Comments: Cavallo, Gabriella; Murray, Jane S.; Politzer, Peter; Pilati, Tullio; Ursini, Maurizio; Resnati, Giuseppe Halogen bonding in hypervalent iodine and bromine derivatives: halonium salts IUCrJ 4(4) (2017)
Space group: P -1
Cell volume: 727.64
Cell parameters: 8.1574; 10.0848; 10.157; 89.158; 72.819; 66.607;  

COD ID: 1546113
CIF file Formula: - C24 H18 B F10 N -
Comments: Krause, Lennard; Niepötter, Benedikt; Schürmann, Christian J.; Stalke, Dietmar; Herbst-Irmer, Regine Validation of experimental charge-density refinement strategies: when do we overfit? IUCrJ 4(4) (2017)
Space group: P -4 21 c
Cell volume: 4286.1
Cell parameters: 22.206; 22.206; 8.692; 90; 90; 90;  

COD ID: 1546114
CIF file Formula: - C24 H18 B F10 N -
Comments: Krause, Lennard; Niepötter, Benedikt; Schürmann, Christian J.; Stalke, Dietmar; Herbst-Irmer, Regine Validation of experimental charge-density refinement strategies: when do we overfit? IUCrJ 4(4) (2017)
Space group: P -4 21 c
Cell volume: 4286.1
Cell parameters: 22.206; 22.206; 8.692; 90; 90; 90;  

COD ID: 1546115
CIF file Formula: - C20 H23 P S -
Comments: Krause, Lennard; Niepötter, Benedikt; Schürmann, Christian J.; Stalke, Dietmar; Herbst-Irmer, Regine Validation of experimental charge-density refinement strategies: when do we overfit? IUCrJ 4(4) (2017)
Space group: P b c a
Cell volume: 3359.4
Cell parameters: 10.9323; 14.5698; 21.091; 90; 90; 90;  

COD ID: 1546116
CIF file Formula: - C20 H23 P S -
Comments: Krause, Lennard; Niepötter, Benedikt; Schürmann, Christian J.; Stalke, Dietmar; Herbst-Irmer, Regine Validation of experimental charge-density refinement strategies: when do we overfit? IUCrJ 4(4) (2017)
Space group: P b c a
Cell volume: 3359.4
Cell parameters: 10.932; 14.57; 21.091; 90; 90; 90;  

COD ID: 1546261
CIF file Formula: - C14 H15 N3 O4 -
Comments: Rajput, Lalit; Banik, Manas; Yarava, Jayasubba Reddy; Joseph, Sumy; Pandey, Manoj Kumar; Nishiyama, Yusuke; Desiraju, Gautam R. Exploring the salt‒cocrystal continuum with solid-state NMR using natural-abundance samples: implications for crystal engineering IUCrJ 4(4) (2017)
Space group: C 1 2/c 1
Cell volume: 2712
Cell parameters: 28.685; 6.783; 13.975; 90; 94.175; 90;  

COD ID: 1546262
CIF file Formula: - C14 H15 N3 O4 -
Comments: Rajput, Lalit; Banik, Manas; Yarava, Jayasubba Reddy; Joseph, Sumy; Pandey, Manoj Kumar; Nishiyama, Yusuke; Desiraju, Gautam R. Exploring the salt‒cocrystal continuum with solid-state NMR using natural-abundance samples: implications for crystal engineering IUCrJ 4(4) (2017)
Space group: C 1 2/c 1
Cell volume: 2779
Cell parameters: 28.86; 6.791; 14.243; 90; 95.4097; 90;  

COD ID: 1546263
CIF file Formula: - C14 H13 N3 O6 -
Comments: Rajput, Lalit; Banik, Manas; Yarava, Jayasubba Reddy; Joseph, Sumy; Pandey, Manoj Kumar; Nishiyama, Yusuke; Desiraju, Gautam R. Exploring the salt‒cocrystal continuum with solid-state NMR using natural-abundance samples: implications for crystal engineering IUCrJ 4(4) (2017)
Space group: P 1 21/c 1
Cell volume: 1440.2
Cell parameters: 8.439; 14.091; 12.167; 90; 95.5; 90;  

COD ID: 1546264
CIF file Formula: - C14 H13 N3 O6 -
Comments: Rajput, Lalit; Banik, Manas; Yarava, Jayasubba Reddy; Joseph, Sumy; Pandey, Manoj Kumar; Nishiyama, Yusuke; Desiraju, Gautam R. Exploring the salt‒cocrystal continuum with solid-state NMR using natural-abundance samples: implications for crystal engineering IUCrJ 4(4) (2017)
Space group: P 1 21/c 1
Cell volume: 1495
Cell parameters: 8.574; 14.346; 12.19; 90; 94.44; 90;  

COD ID: 1546265
CIF file Formula: - C14 H14 N2 O4 -
Comments: Rajput, Lalit; Banik, Manas; Yarava, Jayasubba Reddy; Joseph, Sumy; Pandey, Manoj Kumar; Nishiyama, Yusuke; Desiraju, Gautam R. Exploring the salt‒cocrystal continuum with solid-state NMR using natural-abundance samples: implications for crystal engineering IUCrJ 4(4) (2017)
Space group: P -1
Cell volume: 652.7
Cell parameters: 6.631; 7.032; 14.216; 87.967; 88.58; 80.207;  

COD ID: 1546266
CIF file Formula: - C14 H14 N2 O4 -
Comments: Rajput, Lalit; Banik, Manas; Yarava, Jayasubba Reddy; Joseph, Sumy; Pandey, Manoj Kumar; Nishiyama, Yusuke; Desiraju, Gautam R. Exploring the salt‒cocrystal continuum with solid-state NMR using natural-abundance samples: implications for crystal engineering IUCrJ 4(4) (2017)
Space group: P -1
Cell volume: 677.4
Cell parameters: 6.7302; 7.1859; 14.298; 88.158; 88.34; 78.636;  

COD ID: 1546267
CIF file Formula: - C12 H8 Cl5 N O -
Comments: Rajput, Lalit; Banik, Manas; Yarava, Jayasubba Reddy; Joseph, Sumy; Pandey, Manoj Kumar; Nishiyama, Yusuke; Desiraju, Gautam R. Exploring the salt‒cocrystal continuum with solid-state NMR using natural-abundance samples: implications for crystal engineering IUCrJ 4(4) (2017)
Space group: P -1
Cell volume: 703
Cell parameters: 7.316; 8.942; 11.763; 70.15; 84.67; 76.24;  

COD ID: 1546268
CIF file Formula: - C12 H8 Cl5 N O -
Comments: Rajput, Lalit; Banik, Manas; Yarava, Jayasubba Reddy; Joseph, Sumy; Pandey, Manoj Kumar; Nishiyama, Yusuke; Desiraju, Gautam R. Exploring the salt‒cocrystal continuum with solid-state NMR using natural-abundance samples: implications for crystal engineering IUCrJ 4(4) (2017)
Space group: P -1
Cell volume: 722.1
Cell parameters: 7.389; 8.922; 12.014; 69.82; 85.61; 76.26;  

COD ID: 1546269
CIF file Formula: - C12 H8 Cl5 N O -
Comments: Rajput, Lalit; Banik, Manas; Yarava, Jayasubba Reddy; Joseph, Sumy; Pandey, Manoj Kumar; Nishiyama, Yusuke; Desiraju, Gautam R. Exploring the salt‒cocrystal continuum with solid-state NMR using natural-abundance samples: implications for crystal engineering IUCrJ 4(4) (2017)
Space group: P -1
Cell volume: 704.17
Cell parameters: 7.3382; 8.8986; 11.8245; 69.945; 85.055; 76.133;  

COD ID: 1546270
CIF file Formula: - C12 H8 Cl5 N O -
Comments: Rajput, Lalit; Banik, Manas; Yarava, Jayasubba Reddy; Joseph, Sumy; Pandey, Manoj Kumar; Nishiyama, Yusuke; Desiraju, Gautam R. Exploring the salt‒cocrystal continuum with solid-state NMR using natural-abundance samples: implications for crystal engineering IUCrJ 4(4) (2017)
Space group: P -1
Cell volume: 722.1
Cell parameters: 7.3857; 8.9202; 12.0227; 69.77; 85.869; 76.324;  

COD ID: 1546475
CIF file Formula: - C3 H10 O11 Sm -
Comments: Matvienko, Alexander A.; Maslennikov, Daniel V.; Zakharov, Boris A.; Sidelnikov, Anatoly A.; Chizhik, Stanislav A.; Boldyreva, Elena V. Structural aspects of displacive transformations: what can optical microscopy contribute? Dehydration of Sm~2~(C~2~O~4~)~3~·10H~2~O as a case study IUCrJ 4(5) (2017)
Space group: P 1 21/c 1
Cell volume: 987.88
Cell parameters: 11.5863; 9.608; 10.1371; 90; 118.906; 90;  

COD ID: 1546476
CIF file Formula: - C3 H6 O9 Sm -
Comments: Matvienko, Alexander A.; Maslennikov, Daniel V.; Zakharov, Boris A.; Sidelnikov, Anatoly A.; Chizhik, Stanislav A.; Boldyreva, Elena V. Structural aspects of displacive transformations: what can optical microscopy contribute? Dehydration of Sm~2~(C~2~O~4~)~3~·10H~2~O as a case study IUCrJ 4(5) (2017)
Space group: P 1 21/c 1
Cell volume: 785.04
Cell parameters: 8.4368; 9.7963; 9.4986; 90; 90.393; 90;  

COD ID: 1546775
CIF file Formula: - B2 Ca O8 Si2 -
Comments: Pakhomova, Anna; Bykova, Elena; Bykov, Maxim; Glazyrin, Konstantin; Gasharova, Biliana; Liermann, Hanns-Peter; Mezouar, Mohamed; Gorelova, Liudmila; Krivovichev, Sergey; Dubrovinsky, Leonid A closer look into close packing: pentacoordinated silicon in a high-pressure polymorph of danburite IUCrJ 4(5) (2017)
Space group: P n a m
Cell volume: 433.04
Cell parameters: 6.8576; 8.1526; 7.7457; 90; 90; 90;  

COD ID: 1546776
CIF file Formula: - B2 Ca O8 Si2 -
Comments: Pakhomova, Anna; Bykova, Elena; Bykov, Maxim; Glazyrin, Konstantin; Gasharova, Biliana; Liermann, Hanns-Peter; Mezouar, Mohamed; Gorelova, Liudmila; Krivovichev, Sergey; Dubrovinsky, Leonid A closer look into close packing: pentacoordinated silicon in a high-pressure polymorph of danburite IUCrJ 4(5) (2017)
Space group: P n a m
Cell volume: 404.75
Cell parameters: 6.3537; 7.9518; 8.0112; 90; 90; 90;  

COD ID: 1546777
CIF file Formula: - B2 Ca O8 Si2 -
Comments: Pakhomova, Anna; Bykova, Elena; Bykov, Maxim; Glazyrin, Konstantin; Gasharova, Biliana; Liermann, Hanns-Peter; Mezouar, Mohamed; Gorelova, Liudmila; Krivovichev, Sergey; Dubrovinsky, Leonid A closer look into close packing: pentacoordinated silicon in a high-pressure polymorph of danburite IUCrJ 4(5) (2017)
Space group: P -1
Cell volume: 194.7
Cell parameters: 5.479; 5.532; 6.681; 91.74; 104.57; 95.59;  

COD ID: 1546778
CIF file Formula: - B4 Ca2 O16 Si4 -
Comments: Pakhomova, Anna; Bykova, Elena; Bykov, Maxim; Glazyrin, Konstantin; Gasharova, Biliana; Liermann, Hanns-Peter; Mezouar, Mohamed; Gorelova, Liudmila; Krivovichev, Sergey; Dubrovinsky, Leonid A closer look into close packing: pentacoordinated silicon in a high-pressure polymorph of danburite IUCrJ 4(5) (2017)
Space group: P 1 21/c 1
Cell volume: 393.4
Cell parameters: 7.9989; 7.8697; 6.249; 90; 89.75; 90;  

COD ID: 1546928
CIF file Formula: - C2 D5 N O2 -
Comments: Bull, Craig L.; Flowitt-Hill, Giles; de Gironcoli, Stefano; Küçükbenli, Emine; Parsons, Simon; Pham, Cong Huy; Playford, Helen Y.; Tucker, Matthew G. ζ-Glycine: insight into the mechanism of a polymorphic phase transition IUCrJ 4(5) (2017) 569-574
Space group: I 1
Cell volume: 153.545
Cell parameters: 5.1; 6.285; 5.4295; 85.815; 114.456; 104.136;  

COD ID: 1546929
CIF file Formula: - C2 D5 N O2 -
Comments: Bull, Craig L.; Flowitt-Hill, Giles; de Gironcoli, Stefano; Küçükbenli, Emine; Parsons, Simon; Pham, Cong Huy; Playford, Helen Y.; Tucker, Matthew G. ζ-Glycine: insight into the mechanism of a polymorphic phase transition IUCrJ 4(5) (2017) 569-574
Space group: P 1 n 1
Cell volume: 150.11
Cell parameters: 5.023; 5.9846; 5.4946; 90; 114.654; 90;  

COD ID: 1546930
CIF file Formula: - C2 D5 N O2 -
Comments: Bull, Craig L.; Flowitt-Hill, Giles; de Gironcoli, Stefano; Küçükbenli, Emine; Parsons, Simon; Pham, Cong Huy; Playford, Helen Y.; Tucker, Matthew G. ζ-Glycine: insight into the mechanism of a polymorphic phase transition IUCrJ 4(5) (2017) 569-574
Space group: P 1 21 1
Cell volume: 157.709
Cell parameters: 5.0907; 6.25954; 5.3871; 90; 113.261; 90;  

COD ID: 1546931
CIF file Formula: - C2 D5 N O2 -
Comments: Bull, Craig L.; Flowitt-Hill, Giles; de Gironcoli, Stefano; Küçükbenli, Emine; Parsons, Simon; Pham, Cong Huy; Playford, Helen Y.; Tucker, Matthew G. ζ-Glycine: insight into the mechanism of a polymorphic phase transition IUCrJ 4(5) (2017) 569-574
Space group: I 1
Cell volume: 155.85
Cell parameters: 5.1029; 6.345; 5.4331; 85.91; 114.26; 103.55;  

COD ID: 1547808
CIF file

Original IUCr paper

 Formula: - C13 H9 Cl2 N3 O2 -
Comments: Mittapalli, Sudhir; Perumalla, D. Sravanakumar; Nanubolu, Jagadeesh Babu; Nangia, Ashwini Thermomechanical effect in molecular crystals: the role of halogen-bonding interactions IUCrJ 4(6) (2017) 812-823
Space group: P 1 21/c 1
Cell volume: 1353.78
Cell parameters: 8.0683; 10.7464; 15.6155; 90; 90.89; 90;  

COD ID: 1547809
CIF file

Original IUCr paper

 Formula: - C13 H9 Cl2 N3 O2 -
Comments: Mittapalli, Sudhir; Perumalla, D. Sravanakumar; Nanubolu, Jagadeesh Babu; Nangia, Ashwini Thermomechanical effect in molecular crystals: the role of halogen-bonding interactions IUCrJ 4(6) (2017) 812-823
Space group: P c a 21
Cell volume: 1361.6
Cell parameters: 15.441; 8.3179; 10.6014; 90; 90; 90;  

COD ID: 1547810
CIF file

Original IUCr paper

 Formula: - C13 H9 Cl2 N3 O2 -
Comments: Mittapalli, Sudhir; Perumalla, D. Sravanakumar; Nanubolu, Jagadeesh Babu; Nangia, Ashwini Thermomechanical effect in molecular crystals: the role of halogen-bonding interactions IUCrJ 4(6) (2017) 812-823
Space group: P 1 21/c 1
Cell volume: 1382.46
Cell parameters: 8.6916; 10.2641; 15.4965; 90; 90.186; 90;  

COD ID: 1547811
CIF file Formula: - C13 H9 Br2 N3 O2 -
Comments: Mittapalli, Sudhir; Perumalla, D. Sravanakumar; Nanubolu, Jagadeesh Babu; Nangia, Ashwini Thermomechanical effect in molecular crystals: the role of halogen-bonding interactions IUCrJ 4(6) (2017) 812-823
Space group: P 1 21/c 1
Cell volume: 1412.5
Cell parameters: 8.266; 10.917; 15.734; 90; 95.82; 90;  

COD ID: 1547812
CIF file Formula: - C13 H9 Br2 N3 O2 -
Comments: Mittapalli, Sudhir; Perumalla, D. Sravanakumar; Nanubolu, Jagadeesh Babu; Nangia, Ashwini Thermomechanical effect in molecular crystals: the role of halogen-bonding interactions IUCrJ 4(6) (2017) 812-823
Space group: P -1
Cell volume: 1429.11
Cell parameters: 9.8084; 10.7751; 13.9516; 103.219; 94.907; 91.018;  

COD ID: 1547813
CIF file Formula: - C13 H9 Br Cl N3 O2 -
Comments: Mittapalli, Sudhir; Perumalla, D. Sravanakumar; Nanubolu, Jagadeesh Babu; Nangia, Ashwini Thermomechanical effect in molecular crystals: the role of halogen-bonding interactions IUCrJ 4(6) (2017) 812-823
Space group: P 1 21/c 1
Cell volume: 1399.6
Cell parameters: 8.2475; 10.8035; 15.7971; 90; 96.098; 90;  


Back to the search form
Your own data is not in the COD? Deposit it, thanks!
Top of the page
All data in the COD and the database itself are dedicated to the public domain and licensed under the CC0 License . Users of the data should acknowledge the original authors of the structural data.