Crystallography Open Database

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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;  


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