Search results

Formula: - B Se3 Tl -
Comments: Hamann, W.; Krebs, B.; Lindemann, A.; Kueper, J.; Koester, C.; Kuchinke, J. Syntheses, crystal structures, and properties of the three novel perselenoborates Rb B Se3, Cs B Se3 and Tl B Se3 with polymeric chain anions Journal of Solid State Chemistry 157 (2001) 206-212
Space group: I 1 a 1
Cell volume: 480.046
Cell parameters: 6.1662; 12.109; 7.0311; 90; 113.88; 90;

COD ID: 1528889
CIF file	Formula: - Fe Na3 O3 - Comments: Sofin, M.; Jansen, M. Synthesis, crystal structure and magnetic properties of beta-Na3 Fe O3 Solid State Sciences 8 (2006) 19-23 Space group: I 1 a 1 Cell volume: 786.592 Cell parameters: 6.174; 10.75; 11.852; 90; 90.51; 90;

COD ID: 1529118
CIF file	Formula: - Cl14 H10 Mo6 N2 O - Comments: Flemstroem, A.; Hirsch, T.K.; Lidin, S.; Eriksson, L. The structures of X2 ((Mo6 Cl8) Cl6) * n(H2 O), X= N H4, K, Rb, Cs Solid State Sciences 6 (2004) 509-517 Space group: I 1 a 1 Cell volume: 2403.19 Cell parameters: 9.173; 14.986; 17.505; 90; 92.94; 90;

COD ID: 1529119
CIF file	Formula: - Cl14 H2 K2 Mo6 O - Comments: Flemstroem, A.; Hirsch, T.K.; Eriksson, L.; Lidin, S. The structures of X2 ((Mo6 Cl8) Cl6) * n(H2 O), X = N H4, K, Rb, Cs Solid State Sciences 6 (2004) 509-517 Space group: I 1 a 1 Cell volume: 2363.75 Cell parameters: 9.14; 14.852; 17.445; 90; 93.48; 90;

COD ID: 1529120
CIF file	Formula: - Cl14 H2 Mo6 O Rb2 - Comments: Flemstroem, A.; Lidin, S.; Hirsch, T.K.; Eriksson, L. The structures of X2 ((Mo6 Cl8) Cl6) * n(H2 O), X = N H4, K, Rb, Cs Solid State Sciences 6 (2004) 509-517 Space group: I 1 a 1 Cell volume: 2411.15 Cell parameters: 9.215; 14.941; 17.532; 90; 92.7; 90;

COD ID: 1530892
CIF file	Formula: - Ba2 F4 O3 W - Comments: Torardi, C.C.; Brixner, L.H. Structure and luminescence of Ba2 W O3 F4 Materials Research Bulletin 20 (1985) 137-145 Space group: I 1 a 1 Cell volume: 623.471 Cell parameters: 9.281; 9.361; 7.183; 90; 92.48; 90;

COD ID: 1533048
CIF file	Formula: - F0.61 H0.39 Mg2 O4.39 P - Comments: Ren Liudong; Grew, E.S.; Xiong Ming; Ma Zhesheng Wagnerite-Ma5bc, a new polytype of Mg2 (P O4) (F, OH), from granulite-facies paragneiss, Larsemann Hills, Prydz Bay, East Antarctica Canadian Mineralogist 41 (2003) 393-411 Space group: I 1 a 1 Cell volume: 3454.76 Cell parameters: 9.645; 31.659; 11.914; 90; 108.26; 90;

COD ID: 1536763
CIF file	Formula: - Cr O9 P3 - Comments: Yakubovich, O.V.; Dimitrova, O.V.; Savina, G.V. Synthesis and crystal structure of chromium polyphosphate Cr (P O3)3 Kristallografiya 36 (1991) 486-489 Space group: I 1 a 1 Cell volume: 620.472 Cell parameters: 9.367; 6.344; 10.544; 90; 98; 90;

COD ID: 1537606
CIF file	Formula: - H32 K8 O35 Ta6 - Comments: Hartl, H.; Pickhard, F. Die Kristallstrukturen von K8 Ta6 O19 . 16(H2 O) und K7 Na Ta6 O19 . 14(H2 O) Zeitschrift fuer Anorganische und Allgemeine Chemie 623 (1997) 1311-1316 Space group: I 1 a 1 Cell volume: 3753.32 Cell parameters: 12.006; 16.809; 18.685; 90; 95.519; 90;

COD ID: 1543709

Formula: - C112 H152 Br8 N8 O P4 Sn -
Comments: Waters, Jordan; Everitt, Thomas; Myers, William; Goicoechea, Jose M. N-heterocyclic carbene induced reductive coupling of phosphorus tribromide. Isolation of a bromine bridged P‒P bond and its subsequent reactivity. Chem. Sci. (2016)
Space group: I 1 a 1
Cell volume: 11938.5
Cell parameters: 21.5603; 26.1169; 22.7679; 90; 111.375; 90;

COD ID: 1546991

Formula: - C41 H47 Cl N2 Pd -
Comments: Zhong, Shuhuang; Tan, Yingxin; Zhong, Liu; Gao, Jie; Liao, Heng; Jiang, Long; Gao, Haiyang; Wu, Qing Precision Synthesis of Ethylene and Polar Monomer Copolymers by Palladium-Catalyzed Living Coordination Copolymerization Macromolecules 50(15) (2017) 5661
Space group: I 1 a 1
Cell volume: 3708.8
Cell parameters: 19.785; 10.825; 18.145; 90; 107.375; 90;

COD ID: 1548638

Formula: - C30.71 H44.57 Br1.14 Fe N2 O2.86 -
Comments: Fleischauer, Valerie E.; Muñoz Iii, Salvador B; Neate, Peter G. N.; Brennessel, William W.; Neidig, Michael L. NHC and nucleophile chelation effects on reactive iron(ii) species in alkyl-alkyl cross-coupling. Chemical science 9(7) (2018) 1878-1891
Space group: I 1 a 1
Cell volume: 3232.4
Cell parameters: 15.186; 13.4178; 17.1643; 90; 112.449; 90;

COD ID: 1550883

Formula: - C32 H29 B F2 N2 O S2 -
Comments: Almeida, Renata G.; Carvalho, Renato; Nunes, Mateus P.; Gomes, Roberto; Pedrosa, Leandro; Simone, Carlos; Elumalai, Gopi; Geertsen, Valerie; Gravel, Edmond; Doris, Eric; da Silva Júnior, Eufrânio N. Carbon nanotube-ruthenium hybrid towards mild oxidation of sulfides to sulfones: Efficient synthesis of diverse sulfonyl compounds Catalysis Science & Technology (2019)
Space group: I 1 a 1
Cell volume: 2798.4
Cell parameters: 18.217; 7.6976; 20.1851; 90; 98.631; 90;

COD ID: 1553205
CIF file	Formula: - C22 H20 Cl N O2 S - Comments: Prabagar, B.; Nayak, Sanatan; Mallick, Rajendra K.; Prasad, Rangu; Sahoo, Akhila K. Triphenylphosphine promoted regio and stereoselective α-halogenation of ynamides Organic Chemistry Frontiers 3(1) (2016) 110 Space group: I 1 a 1 Cell volume: 2027.77 Cell parameters: 11.4861; 14.0594; 13.486; 90; 111.393; 90;

COD ID: 1553248
CIF file	Formula: - C17 H17 N O3 - Comments: Smith, Catherine J.; Mansfield, Steven J.; Anderson, Edward A.; Burton, Jonathan W. Four Step Total Synthesis of an H3Receptor Antagonist Using Only Tools Found in a Typical Teaching Laboratory Journal of Chemical Education 96(1) (2018) 137 Space group: I 1 a 1 Cell volume: 1441.01 Cell parameters: 9.8846; 9.7683; 15.0513; 90; 97.453; 90;

COD ID: 1554519
CIF file	Formula: - C23 H21 N O3 S - Comments: Zhu, Tong-Hao; Zhang, Xiao-Chen; Zhao, Kai; Loh, Teck-Peng Cu(OTf)2-mediated C(sp2)–H arylsulfonylation of enamides via the insertion of sulfur dioxide Organic Chemistry Frontiers 6(1) (2019) 94 Space group: I 1 a 1 Cell volume: 2059.8 Cell parameters: 8.3257; 15.1988; 16.3404; 90; 95.005; 90;

COD ID: 1557655

Formula: - C58 H80 Fe3 Li3 Lu O7 -
Comments: Latendresse, Trevor P.; Vieru, Veacheslav; Upadhyay, Apoorva; Bhuvanesh, Nattamai S.; Chibotaru, Liviu F.; Nippe, Michael Trends in trigonal prismatic Ln-[1]ferrocenophane complexes and discovery of a Ho3+ single-molecule magnet Chemical Science 11(15) (2020) 3936-3951
Space group: I 1 a 1
Cell volume: 16419
Cell parameters: 20.62; 32.856; 25.081; 90; 104.923; 90;

COD ID: 1557664
CIF file	Formula: - C7 H7 B O3 - Comments: Chen, Xue; Liu, Zheng-Fei; Jin, Wei Jun The Effect of Electron Donation and Intermolecular Interactions on Ultralong Phosphorescence Lifetime of 4-Carnoyl Phenylboronic Acids. The journal of physical chemistry. A (2020) Space group: I 1 a 1 Cell volume: 685.78 Cell parameters: 7.1663; 9.8589; 9.865; 90; 100.286; 90;

COD ID: 1558604
CIF file	Formula: - C14 H24 N10 O6 S - Comments: Dahl, Tor Crystal Structure of N(6),N(6)-Dimethyladeninium Hemisulfate Hydrate. The Tautomerism of N(6)-Substituted Adeninium Ions Elucidated by Molecular-Packing Analysis Acta Chemica Scandinavica 47 (1993) 38-42 Space group: I 1 a 1 Cell volume: 1997.5 Cell parameters: 7.003; 41.213; 7.062; 90; 101.47; 90;

COD ID: 1558680

Formula: - C30 H28 O2 S -
Comments: Aitchison, Catherine M.; Sachs, Michael; Little, Marc; Wilbraham, Liam; Brownbill, Nick J.; Kane, Chris; Blanc, Frédéric; Zwijnenburg, Martijn; Durrant, James; Sprick, Reiner Sebastian; Cooper, Andrew Structure-activity relationships in well-defined conjugated oligomer photocatalysts for hydrogen production from water Chemical Science (2020)
Space group: I 1 a 1
Cell volume: 4837.7
Cell parameters: 15.642; 17.335; 18.046; 90; 98.641; 90;

COD ID: 1561812

Formula: - C15 Cu Fe N8 O -
Comments: Osiry, H.; Cano, A.; Lemus-Santana, A.A.; Rodríguez, A.; Carbonio, R.E.; Reguera, E. Intercalation of organic molecules in 2D copper (II) nitroprusside: Intermolecular interactions and magnetic properties Journal of Solid State Chemistry 230 (2015) 374-380
Space group: I 1 a 1
Cell volume: 1875.41
Cell parameters: 13.5597; 18.3476; 7.5551; 90; 93.836; 90;

COD ID: 1562415
CIF file	Formula: - C12 H10 O2 S - Comments: Fucci, Rosa; Vande Velde, Christophe M. L. Strategic design and synthesis of star-shaped organic linkers for mesoporous MOFs. Faraday discussions 231 (2021) 97-111 Space group: I 1 a 1 Cell volume: 1061.7 Cell parameters: 5.968; 7.371; 24.21; 90; 94.51; 90;

COD ID: 1563314
CIF file	Formula: - C14 H12 F2 - Comments: Winterson, Bethan; Rennigholtz, Tim; Wirth, Thomas Flow electrochemistry: a safe tool for fluorine chemistry Chemical Science (2021) Space group: I 1 a 1 Cell volume: 1109.21 Cell parameters: 8.495; 5.4887; 24.023; 90; 98.001; 90;

COD ID: 1565260

Formula: - C13 H20 Ag2 N6 O6 S2 -
Comments: Beheshti, Azizolla; Panahi, Fatemeh; Soleymani-Babadi, Susan; Mayer, Peter; Lipkowski, Janusz; Motamedi, Hossein; Samiee, Sepideh Rational synthesis, structural characterization, theoretical studies, antibacterial activity and selective dye absorption of new silver coordination polymers generated from a flexible bis (imidazole-2-thione) ligand Inorganica Chimica Acta 504 (2020) 119406
Space group: I 1 a 1
Cell volume: 2059.39
Cell parameters: 7.6253; 23.219; 11.6962; 90; 96.025; 90;

COD ID: 1567477
CIF file	Formula: - C8 H8 F6 O2 - Comments: Delamare, Aline; Naulet, Guillaume; Kauffmann, Brice; Guichard, Gilles; Compain, Guillaume Hexafluoroisobutylation of enolates through a tandem elimination/allylic shift/hydrofluorination reaction Chemical Science 13(33) (2022) 9507-9514 Space group: I 1 a 1 Cell volume: 937.15 Cell parameters: 6.2917; 16.636; 9.166; 90; 102.361; 90;

COD ID: 1567925

Formula: - C23 H34 Ce F3 O4 S -
Comments: Kynman, Amy E.; Elghanayan, Luca; Desnoyer, Addison; Yang, Yan; Severy, Laurent; Di Giuseppe, Andrea; Tilley, T. Don; Maron, Laurent; Arnold, Polly Louise Controlled monodefluorination and alkylation of C(sp3)-F Bonds by Lanthanide Photocatalysts: Importance of Metal – Ligand Cooperativity Chemical Science (2022)
Space group: I 1 a 1
Cell volume: 2547.78
Cell parameters: 17.5622; 9.4099; 16.2878; 90; 108.821; 90;

COD ID: 1567966

Formula: - C17 H19 F2 N O -
Comments: Yakubov, Shahboz; Stockerl, Willibald J.; Tian, Xianhai; Shahin, Ahmed; Mandigma, Mark John P.; Gschwind, Ruth M.; Barham, Joshua P. Benzoates as photosensitization catalysts and auxiliaries in efficient, practical, light-powered direct C(sp3)–H fluorinations Chemical Science (2022)
Space group: I 1 a 1
Cell volume: 1484.92
Cell parameters: 9.6781; 11.1154; 14.2033; 90; 103.627; 90;

COD ID: 1569478

Formula: - C15 H9 N3 O -
Comments: Matveevskaya, Vladislava V.; Pavlov, Dmitry I.; Kovrizhina, Anastasia R.; Sukhikh, Taisiya S.; Sadykov, Evgeniy H.; Dorovatovskii, Pavel V.; Lazarenko, Vladimir A.; Khlebnikov, Andrei I.; Potapov, Andrei S. Experimental and Computational Investigation of the Oxime Bond Stereochemistry in c-Jun N-terminal Kinase 3 Inhibitors 11H-Indeno[1,2-b]quinoxalin-11-one Oxime and Tryptanthrin-6-oxime Pharmaceutics 15(7) (2023) 1802
Space group: I 1 a 1
Cell volume: 1482.85
Cell parameters: 4.4961; 23.1804; 14.3978; 90; 98.812; 90;

COD ID: 1570011

Formula: - C21 H13 F15 N6 O9 Pd S4 -
Comments: Blair, Matthew N.; Murray-Williams, Meadhbh; Maguire, Calum; Brown, Clare L.; Cao, Qun; Chai, Hongxin; Li, Yitong; O'Hagan, Róisín L.; Dingwall, Paul; Manesiotis, Panagiotis; Lyall, Catherine L.; Lowe, John P.; Hintermair, Ulrich; Knipe, Peter C.; Muldoon, Mark J. Enhancing the performance for palladium catalysed tert-butyl hydroperoxide-mediated Wacker-type oxidation of alkenes Catalysis Science & Technology 13(21) (2023) 6224-6232
Space group: I 1 a 1
Cell volume: 3445.14
Cell parameters: 14.056499; 14.319201; 17.2059; 90; 95.848; 90;

COD ID: 1573798

Formula: - C21 H19 F2 N O2 -
Comments: Hu, Yue-Hong; Chen, Yu-Ting; He, Zhi-Juan; Gan, Zhang-Yan; Zhang, Ling-Hui; Xi, Wen-Jie; Li, Baosheng; Zhang, Fu-Min One-pot Nazarov cyclization/oxidative 1,2-carbon rearrangement/Ritter reaction to access 5-quaternary-4-amidocyclopent-2-enones and 2-quaternary-3-amidoindanones. Chemical communications (Cambridge, England) 61(18) (2025) 3720-3723
Space group: I 1 a 1
Cell volume: 1811.07
Cell parameters: 9.7705; 13.1781; 14.487; 90; 103.85; 90;

COD ID: 1575208

Formula: - C122 H186 Cl3 K3 N6 O7 U2 -
Comments: Pang, Yue; Rajeshkumar, Thayalan; Scopelliti, Rosario; Maron, Laurent; Mazzanti, Marinella C-C bond cleavage and carbonylation enabled by an NNN-pincer uranium scaffold via metal-arene interaction. Chemical science 16(35) (2025) 16101-16109
Space group: I 1 a 1
Cell volume: 12396.1
Cell parameters: 22.70041; 22.5404; 26.0053; 90; 111.315; 90;

COD ID: 1575387
CIF file	Formula: - C12 H11 I3 N2 O Pb - Comments: Xu, Zhe-Kun; Wang, Zhong-Xia A low-dimensional ferrocenium lead-iodide perovskite ferroelastic with a narrow band gap. Chemical communications (Cambridge, England) 61(81) (2025) 15810-15813 Space group: I 1 a 1 Cell volume: 1797.95 Cell parameters: 7.8475; 14.3845; 16.1929; 90; 100.385; 90;

COD ID: 1575388
CIF file	Formula: - C12 H11 I3 N2 O Pb - Comments: Xu, Zhe-Kun; Wang, Zhong-Xia A low-dimensional ferrocenium lead-iodide perovskite ferroelastic with a narrow band gap. Chemical communications (Cambridge, England) 61(81) (2025) 15810-15813 Space group: I 1 a 1 Cell volume: 1767.77 Cell parameters: 7.8102; 14.2865; 16.1155; 90; 100.552; 90;

COD ID: 2000704
CIF file Original IUCr paper	Formula: - C16 H20 N O3 P - Comments: Bartczak, T. J.; Wolf, W. M.; Stoeckli-Evans, H. Structure of <i>r</i>-5-cyano-5-methyl-<i>t</i>-4-methyl-<i>t</i>-7-oxo-7-phenyl-8-oxa-7-phosphabicyclo[4.3.0]non-2-ene monohydrate Acta Crystallographica Section C 48(8) (1992) 1502-1504 Space group: I 1 a 1 Cell volume: 1596.9 Cell parameters: 12.058; 7.791; 17.006; 90; 91.74; 90;

COD ID: 2001233
CIF file Original IUCr paper	Formula: - C15 H23 N O2 - Comments: De Ridder, D. J. A.; Schenk, H.; Döpp, D. Structure of 1,3,5-triisopropyl-2-nitrobenzene Acta Crystallographica Section C 49(11) (1993) 1970-1971 Space group: I 1 a 1 Cell volume: 1571.6 Cell parameters: 10.851; 14.057; 11.35; 90; 114.8; 90;

COD ID: 2004016
CIF file Original IUCr paper	Formula: - C19 H20 O2 - Comments: Judas, N.; Kaitner, B.; Mestrovic, E. 3,3-Dibenzylpentane-2,4-dione, C~19~H~20~O~2~ Acta Crystallographica Section C 51(10) (1995) 2123-2125 Space group: I 1 a 1 Cell volume: 1569.6 Cell parameters: 10.817; 12.62; 11.502; 90; 91.44; 90;

COD ID: 2004921

Formula: - C14 H23 N3 O6 -
Comments: Structure-Based Rationalization of the Ionophore Character of Lead-Selective Amide‒Ether‒Amine-Containing Macrocycles: 2,3-Benzo-1,4-dioxa-7,11,15-triazacycloheptadec-2-ene-6,16-dione and 2,3-Benzo-1,4-dioxa-7,10,13-triazacyclopentadec-2-ene-6,14-dione‒Water (1/2) Acta Crystallographica C 52 (1996) 1232-1236
Space group: I 1 a 1
Cell volume: 1638.1
Cell parameters: 7.3684; 22.641; 10.479; 90; 110.44; 90;

COD ID: 2008298
CIF file Original IUCr paper	Formula: - C24 H16 N2 O8 - Comments: Meetsma, Auke; Keller, Erik; Feringa, Ben L. (±)-6,6'-Dinitro-1,1'-binaphthyl 2,2'-diacetate Acta Crystallographica Section C 55(3) (1999) 450-452 Space group: I 1 a 1 Cell volume: 2124 Cell parameters: 7.506; 29.143; 9.832; 90; 99.04; 90;

COD ID: 2011145
CIF file Original IUCr paper	Formula: - C12 H11 Cl O - Comments: Pani, Marcella; Mugnoli, Angelo; Sottofattori, Enzo 7-Chloro-3,6-dimethyl-1<i>H</i>-indene-2-carbaldehyde Acta Crystallographica Section C 56(7) (2000) 840-842 Space group: I 1 a 1 Cell volume: 1004.5 Cell parameters: 7.146; 19.751; 7.408; 90; 106.12; 90;

COD ID: 2011827

Formula: - C7 H8 N2 O2 -
Comments: Ferguson, George; Glidewell, Christopher; Low, John N.; Skakle, Janet M. S.; Wardell, James L. Hydrogen bonding in C-methylated nitroanilines: the three-dimensional framework structure of 2-methyl-4-nitroaniline Acta Crystallographica Section C 57(3) (2001) 315-316
Space group: I 1 a 1
Cell volume: 726.6
Cell parameters: 7.6113; 11.6304; 8.2286; 90; 94.05; 90;

COD ID: 2018400

Formula: - C7 H8 Cl N O3 S -
Comments: Bekö, Sándor L.; Bats, Jan W.; Schmidt, Martin U. 2-Ammonio-5-chloro-4-methylbenzenesulfonate, its 1-methyl-2-pyrrolidone and dimethyl sulfoxide monosolvates and a corrected structure of 2,2'-(1,4-phenylene)di(4,5-dihydroimidazolium) bis(4-aminobenzenesulfonate) dihydrate Acta Crystallographica Section C 68(2) (2012) o45-o50
Space group: I 1 a 1
Cell volume: 874.67
Cell parameters: 4.9308; 32.364; 5.4922; 90; 93.654; 90;

COD ID: 2019535

Formula: - C17 H17 F N2 O3 S -
Comments: Zhou, Yu-Jun; Lv, Jing; Yu, Kai; Ma, Jian-Ping; Guo, Dian-Shun Supramolecular structures in three thiouracil derivatives: 5,6-trimethylene-2-sulfanylidene-1,2-dihydropyrimidin-4(3H)-one, 2-(4-fluorobenzylsulfanyl)-5,6-trimethylenepyrimidin-4(3H)-one and methyl 2-{[2-(4-fluorobenzylsulfanyl)-5,6-trimethylenepyrimidin-4-yl]oxy}acetate Acta Crystallographica Section C 70(4) (2014) 416-420
Space group: I 1 a 1
Cell volume: 3235.8
Cell parameters: 17.1673; 8.1187; 23.7393; 90; 102.045; 90;

COD ID: 2020195
CIF file	Formula: - C H7 Br2 Cd N3 O S - Comments: Nicolo, F.; EL Ghaziri, H.; Chapuis, G. Structure of dibromo (thiosemicarbazide) cadmium(II) monohydrate. Acta Crystallographica C (39,1983-) 44 (1988) 975-977 Space group: I 1 a 1 Cell volume: 865.657 Cell parameters: 7.063; 14.234; 8.751; 90; 100.28; 90;

COD ID: 2022767

Formula: - C17 H25 N3 O8 -
Comments: Honda, Takafumi; Ito, Michiko; Yamaguchi, Kazuo; Kasuga, Noriko Chikaraishi; Sato, Hiroyasu Synthesis and structure of photodegradable 1-(4,5-dimeth-oxy-2,3-di-nitro-phen-yl)-2-methyl-propyl N-butyl-carbamate. Acta crystallographica. Section E, Crystallographic communications 79(Pt 6) (2023) 549-551
Space group: I 1 a 1
Cell volume: 2011.3
Cell parameters: 9.949; 19.9223; 10.2378; 90; 97.616; 90;

COD ID: 2022770

Formula: - C17 H17 N3 O S -
Comments: Okmanov, Rasul Ya; Ziyaev, Abdukhakim A.; Abdukarimov, Azimboy Sh; Toshmurodov, Turdibek T.; Kholikov, Tursunali S. Syntheses, crystal structures and Hirshfeld surface analysis of 2-(benzyl-sulfan-yl)-5-[4-(di-methyl-amino)-phen-yl]-1,3,4-oxa-diazole and 2-[(2-chloro-6-fluoro-benz-yl)sulfan-yl]-5-[4-(di-methyl-amino)-phen-yl]-1,3,4-oxa-diazole. Acta crystallographica. Section E, Crystallographic communications 79(Pt 6) (2023) 552-556
Space group: I 1 a 1
Cell volume: 1556.7
Cell parameters: 16.816; 4.7848; 20.123; 90; 105.96; 90;

COD ID: 2101841

Formula: - C20 H18 O3 -
Comments: Ferguson, George Crystal Engineering Using Trisphenols. Three-Dimensional Hydrogen-Bonding Networks in 1,1,1-Tris(4-hydroxyphenyl)ethane, its Hydrated Adduct with 1,4-Diazabicyclo[2.2.2]octane (1/1/1) and its Adduct with Piperazine (4/3) Acta Crystallographica Section B 53(3) (1997) 534-543
Space group: I 1 a 1
Cell volume: 1623.9
Cell parameters: 7.9781; 18.558; 11.1995; 90; 101.668; 90;

COD ID: 2103647

Formula: - C11 H22 N2 O6 -
Comments: Saraswathi, N. T.; Manoj, N.; Vijayan, M. X-ray studies on crystalline complexes involving amino acids and peptides. XXXVII. Novel aggregation patterns and effect of chirality in the complexes of DL- and L-lysine with glutaric acid Acta Crystallographica Section B 57(3) (2001) 366-371
Space group: I 1 a 1
Cell volume: 1384.4
Cell parameters: 10.398; 8.662; 15.393; 90; 93.06; 90;

COD ID: 2103799
CIF file Original IUCr paper	Formula: - C23 H25 F6 N P2 Pd - Comments: Clemente, Dore Augusto; Marzotto, Armando 22 Space-group changes Acta Crystallographica Section B 59(1) (2003) 43-50 Space group: I 1 a 1 Cell volume: 2425.1 Cell parameters: 15.197; 9.042; 18.559; 90; 108.02; 90;

COD ID: 2104205

Formula: - F5 H8 N2 Nb O -
Comments: Udovenko, Anatoly A.; Laptash, Natalia M. Orientational disorder and phase transitions in crystals of (NH~4~)~2~NbOF~5~ Acta Crystallographica Section B 64(5) (2008) 527-533
Space group: I 1 a 1
Cell volume: 1239.3
Cell parameters: 14.3384; 5.9804; 14.4524; 90; 90.11; 90;

COD ID: 2204199

Formula: - C11 H8 N2 -
Comments: Robert T. Stibrany; Harvey J. Schugar; Joseph A. Potenza Hydrogen bonding in 1H-naphth[2,3-d]imidazole Acta Crystallographica Section E 60(9) (2004) o1648-o1651
Space group: I 1 a 1
Cell volume: 1664.9
Cell parameters: 9.4503; 16.3882; 11.477; 90; 110.502; 90;

COD ID: 2216456

Formula: - C16 H19 N3 O4 -
Comments: Yun-Peng Diao; Jian-Kui Zhang; Shi-Quan Xie; Ting-Guo Kang N'-[4-(Dimethylamino)benzylidene]-3,5-dihydroxybenzohydrazide monohydrate Acta Crystallographica Section E 63(12) (2007) o4908-o4908
Space group: I 1 a 1
Cell volume: 1542
Cell parameters: 12.984; 4.662; 26.04; 90; 101.97; 90;

COD ID: 2236458

Formula: - C9 H11 Cr N2 O10 -
Comments: Nenwa, Justin; Bebga, Gouet; Martin, Signé; Bélombé, Michel M.; Mbarki, Mohammed; Fokwa, Boniface P. T. 2-Aminopyridinium trans-diaquabis(oxalato-κ^2^O,O)chromate(III) Acta Crystallographica Section E 68(11) (2012) m1325-m1326
Space group: I 1 a 1
Cell volume: 1294.7
Cell parameters: 6.8627; 19.434; 9.854; 90; 99.9; 90;

COD ID: 2236903

Formula: - C6 H16 Cl2 N2 Pt -
Comments: Asiri, Abdullah M.; Arshad, Muhammad Nadeem; Ishaq, Muhammad; Alamry, Khalid A.; Bokhari, Tanveer Hussain cis-Dichloridobis(N,N,N',N'-tetramethylethane-1,2-diamine)platinum(II) Acta Crystallographica Section E 68(12) (2012) m1562
Space group: I 1 a 1
Cell volume: 1059.27
Cell parameters: 11.8893; 6.0207; 15.8036; 90; 110.549; 90;

COD ID: 2241521
CIF file HKL data	Formula: - C18 H14 N4 O4 - Comments: Alfonso, Montserrat; Stoeckli-Evans, Helen Dimethyl and diethyl esters of 5,6-bis(pyridin-2-yl)pyrazine-2,3-dicarboxylic acid: a comparison Acta Crystallographica Section E 72(2) (2016) 233-237 Space group: I 1 a 1 Cell volume: 1629.3 Cell parameters: 8.4249; 12.2465; 16.2561; 90; 103.73; 90;

COD ID: 2243139

Formula: - C29 H22 N4 O3 -
Comments: Moon, Suk-Hee; Park, Ki-Min; Kim, Jinho; Kang, Youngjin Crystal structure and luminescence properties of 2-[(2',6'-dimethoxy-2,3'-bipyridin-6-yl)oxy]-9-(pyridin-2-yl)-9H-carbazole Acta Crystallographica Section E 75(11) (2019) 1646-1649
Space group: I 1 a 1
Cell volume: 2274.87
Cell parameters: 9.6979; 23.6702; 9.9229; 90; 92.9125; 90;

COD ID: 2244095

Formula: - C21 H22 N2 O3 S -
Comments: Khrustalev, Victor N.; Çelikesir, Sevim Türktekin; Akkurt, Mehmet; Kolesnik, Irina A.; Potkin, Vladimir I.; Mlowe, Sixberth Crystal structure and Hirshfeld surface analysis of N-{[5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl}-1-phenyl-N-(prop-2-en-1-yl)methanesulfonamide Acta Crystallographica Section E 78(6) (2022)
Space group: I 1 a 1
Cell volume: 1924.55
Cell parameters: 10.7979; 10.2238; 17.7316; 90; 100.526; 90;

COD ID: 2244161

Formula: - C12 H13 N3 O S -
Comments: Mutalliev, Lukmonjon Z.; Abdullaev, Sirojiddin; Pirnazarova, Nasiba; Obidova, Ibodat; Turgunov, Kambarali; Yakubov, Ubaydullo; Ashurov, Jamshid M.; Elmuradov, Burkhan Zh.; Mamadrakhimov, Azimjon A. Synthesis, crystal structure and Hirshfeld surface analysis of (1H-benzimidazol-2-yl)(morpholin-4-yl)methanethione Acta Crystallographica Section E 78(10) (2022)
Space group: I 1 a 1
Cell volume: 1207.33
Cell parameters: 8.1644; 15.9237; 9.6936; 90; 106.661; 90;

COD ID: 2311474

Formula: - C22 H22 O S -
Comments: Frampton, Christopher S.; McKendrick, Joseph J.; MacNicol, David D. 4-(4-Hy-droxy-phenyl)-2,2,4-trimethyl-7,8-benzo-thia-chroman, a fused-ring counterpart of thia-Dianin's compound. Acta crystallographica. Section E, Crystallographic communications 73(Pt 11) (2017) 1662-1665
Space group: I 1 a 1
Cell volume: 3373.46
Cell parameters: 10.319; 20.6009; 15.8756; 90; 91.64; 90;

COD ID: 2312132

Formula: - C15 H19 N5 O2 S -
Comments: Ziembicka, Dagmara; Olczak, Andrzej; Gobis, Katarzyna; Korona-Głowniak, Izabela; Pietrzak, Anna; Augustynowicz-Kopeć, Ewa; Głogowska, Agnieszka; Zaborowski, Marcin; Szczesio, Małgorzata Synthesis, structure, ADME and biological activity of three 2,6-disubstituted thiosemicarbazone derivatives. Acta crystallographica. Section C, Structural chemistry 79(7) (2023) 283-291
Space group: I 1 a 1
Cell volume: 1602.2
Cell parameters: 7.96887; 10.94707; 18.4759; 90; 96.242; 90;

COD ID: 4000055
CIF file	Formula: - C24 H16 Cd N2 O4 - Comments: Evans, Owen R.; Lin, Wenbin Crystal Engineering of Nonlinear Optical Materials Based on Interpenetrated Diamondoid Coordination Networks Chemistry of Materials 13(8) (2001) 2705-2712 Space group: I 1 a 1 Cell volume: 15093 Cell parameters: 22.92; 28.738; 22.999; 90; 94.908; 90;

COD ID: 4000181
CIF file	Formula: - Na2 O9 Te W2 - Comments: Chemistry of Materials (2002) Space group: I 1 a 1 Cell volume: 3012.7 Cell parameters: 13.1394; 7.3202; 31.4435; 90; 95.027; 90;

COD ID: 4002967

Formula: - C32 H24 I3 N5 Pb -
Comments: Marchal, Nadège; Van Gompel, Wouter; Gélvez-Rueda, María C.; Vandewal, Koen; Van Hecke, Kristof; Boyen, Hans-Gerd; Conings, Bert; Herckens, Roald; Maheshwari, Sudeep; Lutsen, Laurence; Quarti, Claudio; Grozema, Ferdinand C.; Vanderzande, Dirk; Beljonne, David Lead-Halide Perovskites Meet Donor‒Acceptor Charge-Transfer Complexes Chemistry of Materials 31(17) (2019) 6880
Space group: I 1 a 1
Cell volume: 3186.23
Cell parameters: 8.0302; 42.395; 9.439; 90; 97.458; 90;

COD ID: 4020385
CIF file	Formula: - C60 H64 O2 - Comments: Hassan Al-Saraierh; David O. Miller; Paris E. Georghiou Narrow-Rim Functionalization of Calix[4]arenes via Sonogashira Coupling Reactions Journal of Organic Chemistry 70 (2005) 8273-8280 Space group: I 1 a 1 Cell volume: 5002 Cell parameters: 11.757; 46.193; 9.611; 90; 106.585; 90;

COD ID: 4020439
CIF file	Formula: - C31 H20 Cl4 N2 O5 - Comments: Stéphanie Leroy-Lhez; Jérôme Baffreau; Lara Perrin; Eric Levillain; Magali Allain; María-Jesús Blesa; Piétrick Hudhomme Journal of Organic Chemistry 70 (2005) 6313-6320 Space group: I 1 a 1 Cell volume: 2756 Cell parameters: 12.859; 14.567; 14.729; 90; 92.67; 90;

COD ID: 4025831

Formula: - C23 H21 N -
Comments: Antonio Leyva-Pérez; Jose R. Cabrero-Antonino; Ángel Cantín; Avelino Corma Gold(I) Catalyzes the Intermolecular Hydroamination of Alkynes with Imines and Produces α,α',N-Triarylbisenamines: Studies on Their Use As Intermediates in Synthesis Journal of Organic Chemistry 75 (2010) 7769-7780
Space group: I 1 a 1
Cell volume: 1795.12
Cell parameters: 10.5194; 12.451; 13.8791; 90; 99.069; 90;

COD ID: 4030970

Formula: - C21 H16 O5 -
Comments: Yin, Haijing; Zhang, Buchang; Yu, Haizhu; Zhu, Lin; Feng, Yan; Zhu, Manzhou; Guo, Qingxiang; Meng, Xiangming Two-photon fluorescent probes for biological mg(2+) detection based on 7-substituted coumarin. The Journal of organic chemistry 80(9) (2015) 4306-4312
Space group: I 1 a 1
Cell volume: 1741.79
Cell parameters: 6.8676; 19.5592; 13.2959; 90; 102.771; 90;

COD ID: 4031169

Formula: - C17 H15 I O2 -
Comments: Ravindra, Barnala; Maity, Sanjay; Das, Braja Gopal; Ghorai, Prasanta Organocatalytic, Enantioselective Synthesis of 1- and 3-Substituted Isochromans via Intramolecular Oxa-Michael Reaction of Alkoxyboronate: Synthesis of (+)-Sonepiprazole. The Journal of organic chemistry 80(14) (2015) 7008-7018
Space group: I 1 a 1
Cell volume: 1478.2
Cell parameters: 7.1; 13.5894; 15.327; 90; 91.601; 90;

COD ID: 4032458
CIF file	Formula: - C11 H8 N2 - Comments: Yan, Qiao; Gin, Emma; Banwell, Martin G.; Willis, Anthony C.; Carr, Paul D. A Unified Approach to the Isomeric α-, β-, γ-, and δ-Carbolines via their 6,7,8,9-Tetrahydro Counterparts. The Journal of organic chemistry 82(8) (2017) 4328-4335 Space group: I 1 a 1 Cell volume: 818.42 Cell parameters: 12.1155; 3.9036; 18.1199; 90; 107.25; 90;

COD ID: 4035570

Formula: - C24 H28 N2 O3 -
Comments: Nechaev, Anton A.; Van Hecke, Kristof; Zaman, Manzoor; Kashtanov, Stepan; Ungur, Liviu; Pereshivko, Olga P.; Peshkov, Vsevolod A.; Van der Eycken, Erik V. Gold-Catalyzed Post-Ugi Ipso-Cyclization with Switchable Diastereoselectivity. The Journal of organic chemistry 83(15) (2018) 8170-8182
Space group: I 1 a 1
Cell volume: 2080.27
Cell parameters: 9.4719; 24.5538; 9.7594; 90; 113.578; 90;

COD ID: 4035969

Formula: - C22 H21 N3 O2 -
Comments: Srinivasulu, Vunnam; Shehadeh, Ihsan; Khanfar, Monther A.; Malik, Omar G.; Tarazi, Hamadeh; Abu-Yousef, Imad A; Sebastian, Anusha; Baniowda, Nabil; O'Connor, Matthew John; Al-Tel, Taleb H One-Pot Synthesis of Diverse Collections of Benzoxazepine and Indolopyrazine Fused to Heterocyclic Systems. The Journal of organic chemistry 84(2) (2019) 934-948
Space group: I 1 a 1
Cell volume: 1807.53
Cell parameters: 9.9275; 10.6817; 17.0657; 90; 92.797; 90;

COD ID: 4035970

Formula: - C24 H22 N2 O3 -
Comments: Srinivasulu, Vunnam; Shehadeh, Ihsan; Khanfar, Monther A.; Malik, Omar G.; Tarazi, Hamadeh; Abu-Yousef, Imad A; Sebastian, Anusha; Baniowda, Nabil; O'Connor, Matthew John; Al-Tel, Taleb H One-Pot Synthesis of Diverse Collections of Benzoxazepine and Indolopyrazine Fused to Heterocyclic Systems. The Journal of organic chemistry 84(2) (2019) 934-948
Space group: I 1 a 1
Cell volume: 2007.5
Cell parameters: 12.306; 9.758; 17.335; 90; 105.34; 90;

COD ID: 4072669
CIF file	Formula: - C12 H8 Cs N - Comments: Dinnebier, Robert; Esbak, Hoda; Olbrich, Falk; Behrens, Ulrich Structure Determination of Unsolvated Potassium, Rubidium, and Cesium Carbazolates Organometallics 26(10) (2007) 2604 Space group: I 1 a 1 Cell volume: 2171.04 Cell parameters: 15.39781; 12.73728; 11.38431; 90; 103.503; 90;

COD ID: 4082603

Formula: - C25 H37 B F3 N10 O4 P S W -
Comments: Pienkos, Jared A.; Knisely, Anne T.; Liebov, Benjamin K.; Teran, Victor; Zottig, Victor E.; Sabat, Michal; Myers, William H.; Harman, W. Dean Tungsten-Mediated Selective Ring Opening of Vinylcyclopropanes Organometallics 33(1) (2014) 267
Space group: I 1 a 1
Cell volume: 3242.63
Cell parameters: 13.8651; 13.5658; 17.3114; 90; 95.218; 90;

COD ID: 4084517
CIF file	Formula: - C58 H79 Al - Comments: Fettinger, James C.; Gray, Paul A.; Melton, Christopher E.; Power, Philip P. Hydroalumination of Alkenes and Alkynes by Primary Aluminum Hydrides under Mild Conditions Organometallics 33(21) (2014) 6232 Space group: I 1 a 1 Cell volume: 6083 Cell parameters: 19.5345; 12.6324; 25.479; 90; 104.65; 90;

COD ID: 4104045
CIF file	Formula: - C57 H65 F4 N4 Pd2 - Comments: Nicholas D. Ball; Melanie S. Sanford Synthesis and Reactivity of a Mono-σ-Aryl Palladium(IV) Fluoride Complex Journal of the American Chemical Society 131 (2009) 3796-3797 Space group: I 1 a 1 Cell volume: 6364.9 Cell parameters: 17.9592; 17.5332; 20.295; 90; 95.135; 90;

COD ID: 4112475

Formula: - C71.25 H97 Ge2 Si2 -
Comments: Chunming Cui; Marilyn M. Olmstead; Philip P. Power Reactivity of Ar'GeGeAr' (Ar' = C6H3-2,6-Dipp2, Dipp = C6H3-2,6-iPr2) toward Alkynes: Isolation of a Stable Digermacyclobutadiene Journal of the American Chemical Society 126 (2004) 5062-5063
Space group: I 1 a 1
Cell volume: 16414
Cell parameters: 33.299; 13.209; 38.495; 90; 104.211; 90;

COD ID: 4114805

Formula: - C10 H8 Cr N2 O5 -
Comments: Maxim Tafipolsky; Wolfgang Scherer; Karl Öfele; Georg Artus; Bjørn Pedersen; Wolfgang A. Herrmann; G. Sean McGrady Electron Delocalization in Acyclic and N-Heterocyclic Carbenes and Their Complexes: A Combined Experimental and Theoretical Charge-Density Study Journal of the American Chemical Society 124 (2002) 5865-5880
Space group: I 1 a 1
Cell volume: 2426.89
Cell parameters: 13.244; 10.551; 18.117; 90; 106.538; 90;

COD ID: 4116530
CIF file	Formula: - C38 H28 N2 O2 - Comments: Joshua J. Pak; Timothy J. R. Weakley; Michael M. Haley Stepwise Assembly of Site Specifically Functionalized Dehydrobenzo[18]annulenes Journal of the American Chemical Society 121 (1999) 8182-8192 Space group: I 1 a 1 Cell volume: 3044.3 Cell parameters: 9.7761; 31.232; 10.954; 90; 114.464; 90;

COD ID: 4127166

Formula: - C28 H35 B F3 N3 O10 -
Comments: Sun, Xiaolong; James, Tony D.; Anslyn, Eric Van Arresting "Loose Bolt" Internal Conversion from -B(OH)2 Groups is the Mechanism for Emission Turn-On in ortho-Aminomethylphenylboronic Acid-Based Saccharide Sensors. Journal of the American Chemical Society (2018)
Space group: I 1 a 1
Cell volume: 2943.3
Cell parameters: 8.0371; 43.43; 8.4333; 90; 90.928; 90;

COD ID: 4128556
CIF file	Formula: - C16 H21 N O3 - Comments: Lei, Honghui; Conway, Jr, John H; Cook, Caleb C.; Rovis, Tomislav Ligand Controlled Ir-Catalyzed Regiodivergent Oxyamination of Unactivated Alkenes. Journal of the American Chemical Society 141(30) (2019) 11864-11869 Space group: I 1 a 1 Cell volume: 6196.1 Cell parameters: 22.174; 10.4504; 28.6661; 90; 111.129; 90;

COD ID: 4134561

Formula: - C6 H10 I6 N2 Pb2 -
Comments: Li, Xiaotong; He, Yihui; Kepenekian, Mikaël; Guo, Peijun; Ke, Weijun; Even, Jacky; Katan, Claudine; Stoumpos, Constantinos C.; Schaller, Richard D.; Kanatzidis, Mercouri G. Three-dimensional Lead Iodide Perovskitoid Hybrids with High X-ray Photoresponse. Journal of the American Chemical Society (2020)
Space group: I 1 a 1
Cell volume: 4248.1
Cell parameters: 25.696; 10.153; 16.283; 90; 90.036; 90;

COD ID: 4301618

Formula: - C29.75 H60 F3 Fe2 N4 O4.75 S7 -
Comments: Martin G. O'Toole; Brian Bennett; Mark S. Mashuta; Craig A. Grapperhaus Substrate Binding Preferences and pKa Determinations of a Nitrile Hydratase Model Complex: Variable Solvent Coordination to [(bmmp-TASN)Fe]OTf Inorganic Chemistry 48 (2009) 2300-2308
Space group: I 1 a 1
Cell volume: 4241
Cell parameters: 15.472; 10.629; 25.894; 90; 95.172; 90;

COD ID: 4304370
CIF file	Formula: - C26 H31.5 N3.5 O4 Rh - Comments: Aaron M. Royer; Thomas B. Rauchfuss; Scott R. Wilson Coordination Chemistry of a Model for the GP Cofactor in the Hmd Hydrogenase: Hydrogen-Bonding and Hydrogen-Transfer Catalysis Inorganic Chemistry 47 (2008) 395-397 Space group: I 1 a 1 Cell volume: 10370.7 Cell parameters: 37.3616; 7.3406; 37.814; 90; 90.026; 90;

COD ID: 4310681
CIF file	Formula: - C71 H76 Cl6 N6 O10 Ru3 - Comments: Marie-Line Lehaire; Rosario Scopelliti; Lorenz Herdeis; Kurt Polborn; Peter Mayer; Kay Severin Diastereoselective Formation of Metallamacrocyclic (Arene)RuII and CpRhIII Complexes Inorganic Chemistry 43 (2004) 1609-1617 Space group: I 1 a 1 Cell volume: 7158.6 Cell parameters*: 17.0208; 17.3799; 24.39; 90; 97.174; 90;

COD ID: 4310711

Formula: - C17 H19 Cl Fe N8 O6 -
Comments: Gilles Lemercier; Etienne Mulliez; Chantal Brouca-Cabarrecq; Françoise Dahan; Jean-Pierre Tuchagues Iron(II) Carboxylate Complexes Based on a Tetraimidazole Ligand as Models of the Photosynthetic Non-Heme Ferrous Sites: Synthesis, Crystal Structure, and Mössbauer and Magnetic Studies Inorganic Chemistry 43 (2004) 2105-2113
Space group: I 1 a 1
Cell volume: 4539.3
Cell parameters: 17.117; 10.3358; 25.658; 90; 90.301; 90;

COD ID: 4312617

Formula: - C22 H30 Cl N2 O3 V -
Comments: Fabien Wolff; Christian Lorber; Robert Choukroun; Bruno Donnadieu Vanadium(V) Complexes of a Chelating Dianionic [ONNO]-Type Amine Bis(Phenolate) Ligand: Synthesis and Solid State and Solution Structures Inorganic Chemistry 42 (2003) 7839-7845
Space group: I 1 a 1
Cell volume: 4516.7
Cell parameters: 15.035; 11.1489; 27.935; 90; 105.296; 90;

COD ID: 4312845
CIF file	Formula: - C80 H74 Cl2 N20 O13 Zn3 - Comments: Oren P. Anderson; Agnete la Cour; Andrew Dodd; Andrew D. Garrett; Mark Wicholas Syntheses and Structures of Isoindoline Complexes of Zn(II) and Cu(II): An Unexpected Trinuclear Zn(II) Complex Inorganic Chemistry 42 (2003) 122-127 Space group: I 1 a 1 Cell volume: 8185 Cell parameters: 20.1604; 18.4326; 22.3174; 90; 99.271; 90;

COD ID: 4317856
CIF file	Formula: - C40 H27 B2 F8 N4 O1.5 Pd - Comments: Yi-Zhen Hu; Charles Chamchoumis; Janusz S. Grebowicz; Randolph P. Thummel Unique 2:1 Complex with a trans-Chelating Bis-Pyridine Ligand Inorganic Chemistry 41 (2002) 2296-2300 Space group: I 1 a 1 Cell volume: 7423.1 Cell parameters: 22.8098; 12.1354; 28.9445; 90; 112.105; 90;

COD ID: 4319379
CIF file	Formula: - O4 Se Te - Comments: Yetta Porter; N. S. P. Bhuvanesh; P. Shiv Halasyamani Synthesis and Characterization of Non-centrosymmetric TeSeO4 Inorganic Chemistry 40 (2001) 1172-1175 Space group: I 1 a 1 Cell volume: 364.78 Cell parameters: 4.3568; 12.465; 6.7176; 90; 90.825; 90;

COD ID: 4332977

Formula: - C9 H18 Gd2 O18 -
Comments: Cañadillas-Delgado, Laura; Pasán, Jorge; Fabelo, Oscar; Hernández-Molina, María; Lloret, Francesc; Julve, Miguel; Ruiz-Pérez, Catalina Two- and Three-Dimensional Networks of Gadolinium(III) with Dicarboxylate Ligands: Synthesis, Crystal Structure, and Magnetic Properties Inorganic Chemistry 45(26) (2006) 10585-10594
Space group: I 1 a 1
Cell volume: 1817.7
Cell parameters: 11.0319; 12.254; 13.453; 90; 91.85; 90;

COD ID: 4344929
CIF file	Formula: - C20 H21 Cu N3 O10 - Comments: Maity, Dilip Kumar; Halder, Arijit; Pahari, Goutam; Haque, Fazle; Ghoshal, Debajyoti Hydrogen Uptake by an Inclined Polycatenated Dynamic Metal-Organic Framework Based Material. Inorganic chemistry (2016) Space group: I 1 a 1 Cell volume: 2389.1 Cell parameters: 12.743; 10.874; 17.709; 90; 103.198; 90;

COD ID: 4514905

Formula: - C21 H14 O2 S -
Comments: Singh, Dileep Kumar; Jang, Kyungkuk; Kim, Jinhwang; Lee, Jeeyeon; Kim, Ikyon Intramolecular Electrophilic Cyclization Approach to 6-Substituted Naphtho[2,1- b]benzofurans: Novel Dual-State Emissive Fluorophores with Blue Emission. ACS combinatorial science 21(5) (2019) 408-416
Space group: I 1 a 1
Cell volume: 1567.16
Cell parameters: 5.7293; 15.1954; 18.1245; 90; 96.688; 90;

COD ID: 4515500
CIF file	Formula: - C20 H16 O4 - Comments: Liang, Qiuming; Sheng, Kai; Salmon, Andrew; Zhou, Vivian Yue; Song, Datong Active Iron(II) Catalysts toward gem-Specific Dimerization of Terminal Alkynes ACS Catalysis 9(2) (2018) 810 Space group: I 1 a 1 Cell volume: 1574.6 Cell parameters: 6.101; 7.1857; 36.046; 90; 94.848; 90;

COD ID: 4515904
CIF file	Formula: - C41 H45 F6 N4 O4 P - Comments: Greenlee, Andrew J.; Ofosu, Charles K.; Xiao, Qifan; Modan, Mohammed M.; Janzen, Daron E.; Cao, Dennis D. Pyridinium-Functionalized Pyromellitic Diimides with Stabilized Radical Anion States. ACS omega 3(1) (2018) 240-245 Space group: I 1 a 1 Cell volume: 3958.7 Cell parameters: 13.0575; 17.6855; 17.644; 90; 103.694; 90;

COD ID: 4517008

Formula: - C22 H28 Na O9 S -
Comments: Miles-Barrett, Daniel M.; Montgomery, James R. D.; Lancefield, Christopher S.; Cordes, David B.; Slawin, Alexandra M. Z.; Lebl, Tomas; Carr, Reuben; Westwood, Nicholas J. Use of Bisulfite Processing To Generate High-β-O-4 Content Water-Soluble Lignosulfonates ACS Sustainable Chemistry & Engineering 5(2) (2017) 1831
Space group: I 1 a 1
Cell volume: 4571
Cell parameters: 19.0828; 11.0641; 21.971; 90; 99.81; 90;

COD ID: 7001584

Formula: - C7 H7 Mn N7 O -
Comments: Vicente, Ramon; Bitschnau, Brigitte; Egger, Andreas; Sodin, Beate; Mautner, Franz A. Rational design of manganese-μ-azido 3D compounds by using diazines as co-ligands: synthesis, structure and magnetic behaviour Dalton Transactions (issue 26) (2009) 5120-5126
Space group: I 1 a 1
Cell volume: 1012.2
Cell parameters: 8.57; 11.545; 10.911; 90; 110.34; 90;

COD ID: 7001841
CIF file	Formula: - C31 H28 Fe3 O - Comments: Cohen, Shmuel; Ma, Jingxiang; Butenschön, Holger; Herber, Rolfe H. Metal atom dynamics in four triferrocenylmethane derivatives and the crystal structure of Fc3COH Dalton Transactions (issue 33) (2009) 6606-6609 Space group: I 1 a 1 Cell volume: 2350.6 Cell parameters: 11.1584; 18.6884; 12.2397; 90; 112.933; 90;

COD ID: 7001842
CIF file	Formula: - C31 H28 Fe3 O - Comments: Cohen, Shmuel; Ma, Jingxiang; Butenschön, Holger; Herber, Rolfe H. Metal atom dynamics in four triferrocenylmethane derivatives and the crystal structure of Fc3COH Dalton Transactions (issue 33) (2009) 6606-6609 Space group: I 1 a 1 Cell volume: 2394.2 Cell parameters: 11.2366; 18.8095; 12.2919; 90; 112.845; 90;

COD ID: 7011670

Formula: - C9 H18 Eu2 O18 -
Comments: María Hernández-Molina; Pablo Lorenzo-Luis; Catalina Ruiz-Pérez; Trinidad López; Inocencio R. Martín; Kirsty M. Anderson; A. Guy Orpen; Eduardo H. Bocanegra; Francesc Lloret; Miguel Julve A phase transition in the novel three-dimensional compound [Eu2(mal)3(H2O)6] (H2mal = malonic acid) J. Chem. Soc., Dalton Trans. (issue 18) (2002) 3462-3470
Space group: I 1 a 1
Cell volume: 1828.8
Cell parameters: 11.0504; 12.2959; 13.467; 90; 91.915; 90;

COD ID: 7024294
CIF file	Formula: - C57 H65 F4 N4 Pd2 - Comments: Ball, Nicholas D.; Kampf, Jeff W.; Sanford, Melanie S. Synthesis and reactivity of palladium(II) fluoride complexes containing nitrogen-donor ligands. Dalton transactions (Cambridge, England : 2003) 39(2) (2010) 632-640 Space group: I 1 a 1 Cell volume: 6364.9 Cell parameters: 17.9592; 17.5332; 20.295; 90; 95.135; 90;

COD ID: 7026222

Formula: - C97 H119 Au3 N6 O -
Comments: Fortman, George C.; Poater, Albert; Levell, Jack W.; Gaillard, Sylvain; Slawin, Alexandra M. Z.; Samuel, Ifor D. W.; Cavallo, Luigi; Nolan, Steven P. A versatile gold synthon for acetylene C-H bond activation. Dalton transactions (Cambridge, England : 2003) 39(43) (2010) 10382-10390
Space group: I 1 a 1
Cell volume: 10227
Cell parameters: 16.191; 24.037; 26.3; 90; 92.389; 90;

COD ID: 7027503

Formula: - C36 H30 F6 Mo N6 O6 S2 -
Comments: Dilworth, Jonathan R.; Gibson, Vernon C.; Davies, Nicola; Redshaw, Carl; White, Andrew P.; Williams, David J. Bis(isodiazene) and related complexes of molybdenum(VI). Syntheses and structures of [Mo(OTf )2(NNPh2)2(py)2], [MoCl(OTf )(NNPh2){NC5H3(CH2C(O)Ph2)2-2,6}], [{MoCl(NNPh2)2(μ-Cl)(NH2But)}2] and [MoTp′Cl(NNPh2)2] [OTf = O3SCF3, Tp′ = tris(3,5-dimethylpyrazolyl)hydroborate] Journal of the Chemical Society, Dalton Transactions (issue 16) (1999) 2695
Space group: I 1 a 1
Cell volume: 3939.7
Cell parameters: 18.8743; 10.7534; 19.5999; 90; 97.967; 90;

COD ID: 7038539

Formula: - C13 H12 N2 O2 Pt -
Comments: Ohno, Keiji; Yamaguchi, Shohei; Nagasawa, Akira; Fujihara, Takashi Mechanochromism in the luminescence of novel cyclometalated platinum(ii) complexes with α-aminocarboxylates. Dalton transactions (Cambridge, England : 2003) 45(13) (2016) 5492-5503
Space group: I 1 a 1
Cell volume: 2342.7
Cell parameters: 17.1936; 4.1921; 32.515; 90; 91.621; 90;

COD ID: 7039998

Formula: - C18 H34 B10 Cl2 N2 Ru -
Comments: Holmes, Jordan; Pask, Christopher M.; Willans, Charlotte E. Chelating N-heterocyclic carbene-carboranes offer flexible ligand coordination to Ir(III), Rh(III) and Ru(II): effect of ligand cyclometallation in catalytic transfer hydrogenation. Dalton transactions (Cambridge, England : 2003) 45(40) (2016) 15818-15827
Space group: I 1 a 1
Cell volume: 2570.06
Cell parameters: 11.8583; 19.1551; 12.2719; 90; 112.782; 90;

COD ID: 7040139
CIF file	Formula: - C27 H41 Al N2 - Comments: Urwin, Stephanie J.; Rogers, David M.; Nichol, Gary S.; Cowley, Michael J. Ligand coordination modulates reductive elimination from aluminium(iii). Dalton transactions (Cambridge, England : 2003) 45(35) (2016) 13695-13699 Space group: I 1 a 1 Cell volume: 2539.2 Cell parameters: 15.5778; 11.6033; 15.6858; 90; 116.418; 90;

COD ID: 7042151

Formula: - C12 H24 B2 O4 -
Comments: Eck, Martin; Würtemberger-Pietsch, Sabrina; Eichhorn, Antonius; Berthel, Johannes H. J.; Bertermann, Rüdiger; Paul, Ursula S. D.; Schneider, Heidi; Friedrich, Alexandra; Kleeberg, Christian; Radius, Udo; Marder, Todd B. B-B bond activation and NHC ring-expansion reactions of diboron(4) compounds, and accurate molecular structures of B2(NMe2)4, B2eg2, B2neop2 and B2pin2. Dalton transactions (Cambridge, England : 2003) 46(11) (2017) 3661-3680
Space group: I 1 a 1
Cell volume: 2907
Cell parameters: 10.1407; 14.8953; 19.4745; 90; 98.798; 90;

COD ID: 7042654

Formula: - C41 H49 Au2 Cl4 N2 P -
Comments: Lui, Melanie W.; Shynkaruk, Olena; Oakley, Meagan; Sinelnikov, Regina; McDonald, Robert; Ferguson, Michael J.; Meldrum, Al; Klobukowski, Mariusz; Rivard, Eric Engaging Dual Donor Sites within an N-Heterocyclic Olefin Phosphine Ligand Dalton Trans. (2017)
Space group: I 1 a 1
Cell volume: 4281.51
Cell parameters: 18.6168; 13.3772; 19.0712; 90; 115.649; 90;

COD ID: 7046528
CIF file	Formula: - C5 H11 O Rb - Comments: Kaiser, Maximillian; Klett, Jan The hetero-cubane structures of the heavy alkali metal tert-amyloxides [MOCMe<sub>2</sub>Et]<sub>4</sub> (M = K, Rb, Cs). Dalton transactions (Cambridge, England : 2003) 47(36) (2018) 12582-12586 Space group: I 1 a 1 Cell volume: 3058 Cell parameters: 19.509; 8.686; 20.161; 90; 116.48; 90;

COD ID: 7048632

Formula: - C36 H25 F N2 O3 P Re -
Comments: Manav, Neha; Kesavan, Praseetha E.; Ishida, Masatoshi; Mori, Shigeki; Yasutake, Yuhsuke; Fukatsu, Susumu; Furuta, Hiroyuki; Gupta, Iti Phosphorescent rhenium-dipyrrinates: efficient photosensitizers for singlet oxygen generation. Dalton transactions (Cambridge, England : 2003) 48(7) (2019) 2467-2478
Space group: I 1 a 1
Cell volume: 2920.66
Cell parameters: 17.6737; 8.37774; 19.8176; 90; 95.527; 90;

COD ID: 7048634

Formula: - C36 H25 F N2 O3 P Re -
Comments: Manav, Neha; Kesavan, Praseetha E.; Ishida, Masatoshi; Mori, Shigeki; Yasutake, Yuhsuke; Fukatsu, Susumu; Furuta, Hiroyuki; Gupta, Iti Phosphorescent rhenium-dipyrrinates: efficient photosensitizers for singlet oxygen generation. Dalton transactions (Cambridge, England : 2003) 48(7) (2019) 2467-2478
Space group: I 1 a 1
Cell volume: 2915.25
Cell parameters: 17.5172; 8.355; 19.9929; 90; 94.9322; 90;

COD ID: 7057598

Formula: - C31 H42 Mn N7 O3 S3 -
Comments: Chakraborty, Tonmoy; Dasgupta, Sanchari; Zangrando, Ennio; Das, Debasis Portraying the role of halo ligands and the auxiliary part of ligands of mononuclear manganese(iii)-Schiff base complexes in catalyzing phospho‒ester bond hydrolysis New Journal of Chemistry 42(18) (2018) 14933
Space group: I 1 a 1
Cell volume: 3460.8
Cell parameters: 12.4782; 19.001; 14.782; 90; 99.092; 90;

COD ID: 7058241

Formula: - C12 H9 N Se -
Comments: Nasim, Muhammad Jawad; Witek, Karolina; Kincses, Annamária; Abdin, Ahmad Yaman; Żesławska, Ewa; Marć, Małgorzata Anna; Gajdács, Márió; Spengler, Gabriella; Nitek, Wojciech; Latacz, Gniewomir; Karczewska, Elżbieta; Kieć-Kononowicz, Katarzyna; Handzlik, Jadwiga; Jacob, Claus Pronounced activity of aromatic selenocyanates against multidrug resistant ESKAPE bacteria New Journal of Chemistry 43(15) (2019) 6021
Space group: I 1 a 1
Cell volume: 1006.23
Cell parameters: 8.2486; 5.9839; 20.4158; 90; 93.097; 90;

COD ID: 7059559

Formula: - C50 H44 Cd2 N10 O16 -
Comments: Meng, Lingshu; Zhao, Lun; Guo, Guanlin; Liu, Xin Multifunctional polymers with interpenetrating structures: luminescence sensing, ECL behaviors, selective detection of Fe3+ ion and rapid removal of anionic dyes New Journal of Chemistry 44(21) (2020) 9025-9036
Space group: I 1 a 1
Cell volume: 3450.3
Cell parameters: 18.3533; 6.6978; 28.1756; 90; 95.001; 90;

COD ID: 7060623

Formula: - C15 H24 Cu N14 O6 -
Comments: Braun, Vanessa; Wurzenberger, Maximilian H. H.; Weippert, Valentin; Stierstorfer, Jörg Tailoring the properties of 3d transition metal complexes with different N-cycloalkyl-substituted tetrazoles New Journal of Chemistry 45(25) (2021) 11042-11050
Space group: I 1 a 1
Cell volume: 2346.46
Cell parameters: 10.4489; 13.0298; 17.6353; 90; 102.235; 90;

COD ID: 7062975
CIF file	Formula: - C14 H14 N6 O - Comments: Geng, Yanxue; Sun, Weijun; Zhang, Weixu; Li, Mengyao; Wang, Guo; Wang, Jianchun A new class of unique quinoidal-like imidazoliumyl tetrazinides: synthesis, structure, and mechanism New Journal of Chemistry 48(8) (2024) 3467-3471 Space group: I 1 a 1 Cell volume: 1272.61 Cell parameters: 8.1801; 17.2524; 9.1978; 90; 101.362; 90;

COD ID: 7064194

Formula: - C20 H16 Cl8 O2 -
Comments: Sokolov, Vladislav A.; Bakulina, Olga; Boyarskaya, Irina A.; Spiridonova, Dar'ya V.; Kryukova, Mariya A.; Vasilyev, Aleksander Synthesis of CCl3-substituted amides, ketones, indenes by intermolecular reactions of β-CCl3-enones or β-CCl3-β-hydroxy ketones with various nucleophiles in CF3SO3H New Journal of Chemistry (2026)
Space group: I 1 a 1
Cell volume: 2333.5
Cell parameters: 11.2258; 13.766; 15.1288; 90; 93.525; 90;

COD ID: 7118236
CIF file	Formula: - C12 H30 Mn2 N36 O27 S - Comments: Das, G.; Bharadwaj, P.K.; Ghosh, D.; Chaudhuri, B.; Banerjee, R. Synthesis and structure of the (Mn(IV) (biguanide)3)(4+) ion: the simplest source for water-stable manganese(IV) Chemical Communications 2001 (2001) 323-324 Space group: I 1 a 1 Cell volume: 4884.76 Cell parameters: 17.234; 15.87; 18.335; 90; 103.071; 90;

COD ID: 7119490

Formula: - C32 H27 Cl3 N2 O3 P S -
Comments: Thrimurtulu, Neetipalli; Nallagonda, Rajender; Volla, Chandra M. R. Cobalt-catalyzed aryl C-H activation and highly regioselective intermolecular annulation of sulfonamides with allenes. Chemical communications (Cambridge, England) 53(11) (2017) 1872-1875
Space group: I 1 a 1
Cell volume: 2938.88
Cell parameters: 9.6757; 24.7111; 12.3147; 90; 93.511; 90;

COD ID: 7120919

Formula: - C36 H33 N8 Ni O10 -
Comments: Yang, Jing-Mei; Zhu, Yan-Hong; Chen, Sheng; Lu, Xing; Wu, Yi-Ming; Ma, Feng-E; Li, Liang-Ping; Yang, Yang; Shi, Zhen-Hao; Huang, Kun-Yuan; Hong, Xue; Jiang, Ping; Peng, Yan A β-carboline derivative-based nickel(ii) complex as a potential antitumor agent: synthesis, characterization, and cytotoxicity. MedChemComm 9(1) (2018) 100-107
Space group: I 1 a 1
Cell volume: 7173.2
Cell parameters: 17.435; 19.1274; 22.985; 90; 110.64; 90;

COD ID: 7120958
CIF file	Formula: - C90 H86 Al2 D6 N4 - Comments: Urwin, Stephanie J.; Nichol, Gary S.; Cowley, Michael J. Aluminium-mediated carbon-carbon coupling of an isonitrile. Chemical communications (Cambridge, England) 54(4) (2018) 378-380 Space group: I 1 a 1 Cell volume: 7078.5 Cell parameters: 15.4666; 15.1699; 30.7695; 90; 101.336; 90;

COD ID: 7129315
CIF file	Formula: - C15 H12 F2 N4 O2 S - Comments: Shi, Hong-Song; Li, Shuo-Han; Zhang, Fa-Guang; Ma, Jun-An Catalytic regioselective construction of phenylthio- and phenoxyldifluoroalkyl tetrazoles from difluorodiazoketones Chemical Communications (2021) Space group: I 1 a 1 Cell volume: 1604.6 Cell parameters: 5.447; 26.496; 11.3845; 90; 102.428; 90;

COD ID: 7129577
CIF file	Formula: - C30 H30 N2 O2 - Comments: Kumar, Rahul; Richter, Stefan; Maity, Suvendu; Sarkar, Pallavi; Chrysochos, Nicolas Dr.; Pati, Swapan K.; Ghosh, Prasanta; Schulzke, Carola; Jana, Anukul Activation of O2 Across a C(sp3)-C(sp3) Bond Chemical Communications (2022) Space group: I 1 a 1 Cell volume: 4972.3 Cell parameters: 17.0368; 17.3714; 17.3317; 90; 104.214; 90;

COD ID: 7130893
CIF file	Formula: - C47 H68 B K Mn N6 O9 - Comments: Karagiannis, Ageliki; Tyryshkin, Alexei M.; Lalancette, Roger A.; Spasyuk, Denis M.; Washington, Asmaa; Prokopchuk, Demyan E. A Redox-active Manganate(0) Dicarbene Metalloradical Chemical Communications (2022) Space group: I 1 a 1 Cell volume: 4853.3 Cell parameters: 15.1465; 16.0225; 20.4295; 90; 101.789; 90;

COD ID: 7131375

Formula: - C36 H34 F N3 O11 -
Comments: Rout, Smruti Rekha; Kenguva, Gowtham; Giri, Lopamudra; Kar, Ananya; Dandela, Rambabu Binary to ternary drug-drug molecular adducts of the antihypertensive drug ketanserin (KTS) with advanced physicochemical properties. Chemical communications (Cambridge, England) 59(31) (2023) 4640-4643
Space group: I 1 a 1
Cell volume: 6400
Cell parameters: 13.655; 7.143; 65.616; 90; 90.38; 90;

COD ID: 7133576

Formula: - C17 H19 B Cu N6 O2 S -
Comments: Lu, Chen; Hong, Qin-Long; Zhang, Hai-Xia; Zhang, Jian Enhancing CO2 electroreduction to ethylene via microenvironment regulation in boron-imidazolate frameworks. Chemical communications (Cambridge, England) 60(74) (2024) 10204-10207
Space group: I 1 a 1
Cell volume: 2006.39
Cell parameters: 17.1231; 8.8768; 13.2163; 90; 92.837; 90;

COD ID: 7133577

Formula: - C17 H19 B Cu N6 O2 S -
Comments: Lu, Chen; Hong, Qin-Long; Zhang, Hai-Xia; Zhang, Jian Enhancing CO2 electroreduction to ethylene via microenvironment regulation in boron-imidazolate frameworks. Chemical communications (Cambridge, England) 60(74) (2024) 10204-10207
Space group: I 1 a 1
Cell volume: 1960.28
Cell parameters: 12.9474; 8.9144; 17.0439; 90; 94.799; 90;

COD ID: 7133578

Formula: - C18 H19 B Cu N6 O3 -
Comments: Lu, Chen; Hong, Qin-Long; Zhang, Hai-Xia; Zhang, Jian Enhancing CO2 electroreduction to ethylene via microenvironment regulation in boron-imidazolate frameworks. Chemical communications (Cambridge, England) 60(74) (2024) 10204-10207
Space group: I 1 a 1
Cell volume: 1910.83
Cell parameters: 12.6893; 8.8027; 17.1269; 90; 92.777; 90;

COD ID: 7133579

Formula: - C17 H19 B Cu N6 O3 -
Comments: Lu, Chen; Hong, Qin-Long; Zhang, Hai-Xia; Zhang, Jian Enhancing CO2 electroreduction to ethylene via microenvironment regulation in boron-imidazolate frameworks. Chemical communications (Cambridge, England) 60(74) (2024) 10204-10207
Space group: I 1 a 1
Cell volume: 1897.05
Cell parameters: 12.5552; 8.8103; 17.1609; 90; 92.038; 90;

COD ID: 7134086
CIF file	Formula: - C34 H34 Au N3 S2 - Comments: Chakraborty, Supratim; Gorski, Aleksander; Danylyuk, Oksana; Niemirowicz-Laskowska, Katarzyna; Car, Halina; Michalak, Michał NHC-Au-xanthate complexes. Chemical communications (Cambridge, England) 61(8) (2025) 1697-1700 Space group: I 1 a 1 Cell volume: 6142.2 Cell parameters: 18.8852; 10.4643; 32.3771; 90; 106.267; 90;

COD ID: 7134313
CIF file	Formula: - C27 H24 N P Se - Comments: Masuda, Ryosuke; Yano, Tamaki; Kusama, Hiroyuki Selenoamides with two reactive sites: synthesis, structures, and dual reactivity of (selenocarbamoyl)phosphines. Chemical communications (Cambridge, England) 61(26) (2025) 4955-4958 Space group: I 1 a 1 Cell volume: 4482.7 Cell parameters: 9.8139; 17.3013; 26.7081; 90; 98.701; 90;

COD ID: 7134995

Formula: - C27 H22 N2 O2 -
Comments: Kumar, Pravin; Dash, Om Prakash; Volla, Chandra M. R. Cobalt-catalyzed regioselective (4+2)-annulation of benzamides with allenyl carbinol acetates: access to 3-vinylisoquinolinones. Chemical communications (Cambridge, England) 61(87) (2025) 16962-16965
Space group: I 1 a 1
Cell volume: 2045.26
Cell parameters: 5.8439; 38.1781; 9.1909; 90; 94.124; 90;

COD ID: 7154823
CIF file	Formula: - C15 H18 F4 O - Comments: Bykova, Tetiana; Al-Maharik, Nawaf; Slawin, Alexandra M. Z.; O'Hagan, David Multicomponent reactions of methyl substituted all-cis tetrafluorocyclohexane aldehydes. Organic & biomolecular chemistry 14(3) (2016) 1117-1123 Space group: I 1 a 1 Cell volume: 1419.9 Cell parameters: 11.562; 6.267; 19.695; 90; 95.75; 90;

COD ID: 7159628
CIF file	Formula: - C23 H27 N O2 S - Comments: Fresia, Marvin; Dierks, Alexandra; Jones, Peter G.; Lindel, Thomas Synthesis of the indeno[1,2-<i>b</i>]indole core of janthitrem B. Organic & biomolecular chemistry 21(45) (2023) 9065-9069 Space group: I 1 a 1 Cell volume: 5916.23 Cell parameters: 12.3458; 27.6089; 18.0509; 90; 105.937; 90;

COD ID: 7160040

Formula: - C32 H30 N2 O4 -
Comments: Saha, Ratnakar; Hembram, Bhairab Chand; Panda, Surajit; Jana, Narayan Ch; Bagh, Bidraha Iron- and base-catalyzed C(α)-alkylation and one-pot sequential alkylation-hydroxylation of oxindoles with secondary alcohols. Organic & biomolecular chemistry 22(31) (2024) 6321-6330
Space group: I 1 a 1
Cell volume: 2574.6
Cell parameters: 7.2634; 24.2647; 14.6681; 90; 95.182; 90;

COD ID: 7160083

Formula: - C19 H25 N3 O2 -
Comments: Chiu, Wei-Jung; Chu, Ting-Yen; Sun, Chung-Ming Combinatorial synthesis of substituted pyrazolo-fused quinazolines by the Rh(III)-catalyzed [5 + 1] annulation of phenyl-1H-pyrazol-5-amine with alkynoates and alkynamides. Organic & biomolecular chemistry 22(33) (2024) 6841-6846
Space group: I 1 a 1
Cell volume: 1816.09
Cell parameters: 10.83365; 14.19083; 11.90925; 90; 97.2955; 90;

COD ID: 7160636
CIF file	Formula: - C23 H18 N2 O2 S - Comments: Chang, Meng-Yang; Ou, Chen-Yo One-pot synthesis of sulfonyl 3,6-diarylpyridazines <i>via</i> tandem condensation of α-sulfonyl ketones with methyl ketones. Organic & biomolecular chemistry 23(31) (2025) 7314-7319 Space group: I 1 a 1 Cell volume: 1899.37 Cell parameters: 9.3268; 15.1541; 14.1675; 90; 108.462; 90;

COD ID: 7216915
CIF file	Formula: - C34 H44 O4 - Comments: Opris, Dorina; Grosu, Ion; Toupet, Loïc; Plé, Gérard; Terec, Anamaria; Mager, Sorin; Muntean, Luminita Synthesis and stereochemistry of new tetraspiro-1,3-dioxanes Journal of the Chemical Society, Perkin Transactions 1 (issue 19) (2001) 2413 Space group: I 1 a 1 Cell volume: 2791.8 Cell parameters: 6.077; 83.01; 6.219; 90; 117.14; 90;

COD ID: 7218151

Formula: - C8 H10 N2 S -
Comments: Gnanasekaran, Rajalakshmi; Pavan, Mysore Srinivas; Kumaradhas, Poomani Charge Density Distribution and Electrostatic Interactions of Ethionamide: An Inhibitor of enoyl acyl carrier protein reductase (inhA) enzyme of Mycobacterium tuberculosis RSC Adv. (2014)
Space group: I 1 a 1
Cell volume: 801.02
Cell parameters: 7.1626; 14.9639; 7.9231; 90; 109.394; 90;

COD ID: 7226253
CIF file	Formula: - C17 H19 N O2 - Comments: Kumar, Prashant; Griffiths, Kieran; Lymperopoulou, Smaragda; Kostakis, George E. Tetranuclear Zn2Ln2 Coordination Clusters as catalysts in Petasis Borono-Mannich Multicomponent Reaction RSC Adv. (2016) Space group: I 1 a 1 Cell volume: 1451.05 Cell parameters: 13.4472; 9.318; 11.5805; 90; 90.109; 90;

COD ID: 7229601

Formula: - C94 H88 F12 N2 O P6 Pd2 S4 -
Comments: Jantan, Khairil Anuar; Kwok, Chuek Yee; Chan, Kuang Wen; Marchiò, Luciano; White, Andrew J. P.; Deplano, Paola; Serpe, Angela; Wilton-Ely, James From recovered metal waste to high-performance palladium catalysts Green Chemistry (2017)
Space group: I 1 a 1
Cell volume: 9182
Cell parameters: 33.0045; 10.85381; 26.7343; 90; 106.511; 90;

COD ID: 7230159

Formula: - C16 H10 Cl2 N3 O4 -
Comments: Molčanov, Krešimir; Stalke, Dietmar; Šantić, Ana; Demeshko, Serhiy; Stilinović, Vladimir; Mou, Zhongyu; Kertesz, Miklos; Kojić-Prodić, Biserka Probing semiconductivity in crystals of stable semiquinone radicals: organic salts of 5,6-dichloro-2,3-dicyanosemiquinone (DDQ) radical anions CrystEngComm 20(13) (2018) 1862
Space group: I 1 a 1
Cell volume: 3117.13
Cell parameters: 19.9026; 6.7671; 23.9113; 90; 104.552; 90;

COD ID: 7230712

Formula: - C25 H26 N4 O4 -
Comments: Kalinowska-Tłuścik, Justyna; Staroń, Jakub; Krawczuk, Anna; Mordalski, Stefan; Warszycki, Dawid; Satała, Grzegorz; Hogendorf, Adam S.; Bojarski, Andrzej J. The effect of the intramolecular C–H⋯O interactions on the conformational preferences of bis-arylsulfones – 5-HT6 receptor antagonists and beyond RSC Advances 8(33) (2018) 18672
Space group: I 1 a 1
Cell volume: 2196.2
Cell parameters: 8.5126; 22.934; 11.454; 90; 100.85; 90;

COD ID: 7232443

Formula: - C14 H10 N2 O -
Comments: Aksenov, Alexander V.; Khamraev, Vladislav; Aksenov, Nicolai A.; Kirilov, Nikita K.; Domenyuk, Dmitriy A.; Zelensky, Vladimir A.; Rubin, Michael Electrophilic activation of nitroalkanes in efficient synthesis of 1,3,4-oxadiazoles RSC Advances 9(12) (2019) 6636
Space group: I 1 a 1
Cell volume: 6675.49
Cell parameters: 12.71311; 23.6491; 22.677; 90; 101.732; 90;

COD ID: 7232845
CIF file	Formula: - C12 H9 Cl N2 O2 - Comments: Mocilac, Pavle; Gallagher, John F. Monohalogenated carbamates where hydrogen bonding rules without halogen bonding: is there a link between poor carbamate crystal growth and Z′ > 1? CrystEngComm 21(27) (2019) 4048 Space group: I 1 a 1 Cell volume: 1107.1 Cell parameters: 12.0058; 3.7726; 24.477; 90; 93.046; 90;

COD ID: 7237302
CIF file	Formula: - C28 H12 La4 Mo12 N4 O74 Si - Comments: Kaczmarek, Anna M. Eu3+/Tb3+ and Dy3+ POM@MOFs and 2D coordination polymers based on pyridine-2,6-dicarboxylic acid for ratiometric optical temperature sensing Journal of Materials Chemistry C 6(22) (2018) 5916 Space group: I 1 a 1 Cell volume: 7758 Cell parameters: 22.4498; 15.6306; 22.1378; 90; 92.948; 90;

COD ID: 7244806
CIF file	Formula: - C22 H35 N7 O8 S2 - Comments: Qin, Shu-Qin; Gan, Qian-Ying; Xu, Wei; Jiang, Ren-Wang Hybrid interaction network of guanidinium-biphenyldisulfonic acid for the structure determination of liquid molecules CrystEngComm (2022) Space group: I 1 a 1 Cell volume: 2974.25 Cell parameters: 8.3016; 11.7965; 30.4956; 90; 95.177; 90;

COD ID: 7245533
CIF file	Formula: - C45 H18 Cl F24 I4 N3 - Comments: Stoesser, Julian; Engelage, Elric; Huber, Stefan Co-crystallization studies of the syn- and anti-atropisomers of triphenyl-based perfluorinated halogen bond donors with halides CrystEngComm (2022) Space group: I 1 a 1 Cell volume: 5068.93 Cell parameters: 25.56024; 8.05461; 24.62605; 90; 91.1507; 90;

COD ID: 7248119

Formula: - C52 H38 O6 -
Comments: Younes, Eyad A.; Hammad, Yamen J.; Salami, Fatemeh; Rasras, Anas J.; Al-Qawasmeh, Raed A.; Zhao, Yuming Electron-donating arene-substituted pentacenedione derivatives: a study of structural, electronic, and electrochemical properties RSC Advances 14(8) (2024) 5331-5339
Space group: I 1 a 1
Cell volume: 3861.37
Cell parameters: 7.3252; 22.6642; 23.2798; 90; 92.451; 90;

COD ID: 7248985

Formula: - C13 H11 F3 N2 O2 -
Comments: Basanova, Elizaveta Ivanovna; Kulikova, Ekaterina; Bormotov, Nikolai I.; Serova, Olga; Shishkina, Larisa; Ovchinnikova, Alyona; Odnoshevskiy, Dmitry; Pyankov, Oleg; Agafonov, Alexander; Yarovaya, Olga; Borisevich, Sophia; Ilyina, Margarita; Kolybalov, Dmitry; Arkhipov, Sergey; Bogdanov, Nikita; Pavlova, Marina A.; Salakhutdinov, Nariman; Perevalov, Valery P.; Nikitina, Polina A. 2-Aryl-1-hydroxyimidazoles possessing antiviral activity against wide range of orthopoxviruses including Variola virus. RSC Medicinal Chemistry (2024)
Space group: I 1 a 1
Cell volume: 5158.9
Cell parameters: 15.723; 14.3769; 23.665; 90; 105.339; 90;

COD ID: 7249708

Formula: - C11 H17 N5 O4 -
Comments: Li, Qi; Xie, Yifei; Wang, Zhipeng; Li, Shuang; Yang, Shiying; Yang, Dezhi; Zhang, Li; Du, Guanhua; Lu, Yang Optimization of physicochemical properties of theophylline by forming cocrystals with amino acids RSC Advances 14(54) (2024) 40006-40017
Space group: I 1 a 1
Cell volume: 1268.99
Cell parameters: 7.2517; 21.6583; 8.7412; 90; 112.434; 90;

COD ID: 7250286

Formula: - C30 H20 Ag N9 O3 -
Comments: Elzein, Ahmed; Al Jomeh, Ghadah Abdullah S.; Tizzard, Graham J.; Coles, Simon J.; Banti, Christina N.; Hadjikakou, Sotiris K.; Kostakis, George E. Investigating the antimicrobial activity of 1-heteroaryl benzotriazole silver compounds RSC Advances 15(15) (2025) 11431-11440
Space group: I 1 a 1
Cell volume: 2523.66
Cell parameters: 26.5565; 3.81; 25.8471; 90; 105.206; 90;

COD ID: 7707350

Formula: - C62 H65 Br4 Co2 N11 O4 -
Comments: Wang, Kuiyuan; Prior, Timothy J.; Hughes, David L.; Arbaoui, Abdessamad; Redshaw, Carl Coordination chemistry of [2 + 2] Schiff-base macrocycles derived from the dianilines [(2-NH2C6H4)2X] (X = CH2CH2, O): structural studies and ROP capability towards cyclic esters. Dalton transactions (Cambridge, England : 2003) 50(23) (2021) 8057-8069
Space group: I 1 a 1
Cell volume: 6420.08
Cell parameters: 15.7781; 25.0018; 16.2838; 90; 91.911; 90;

COD ID: 7710758
CIF file	Formula: - C18 H32 F6 P2 - Comments: Sinclair, Matthew J. G.; Chaplin, Adrian B. Heterolytic carbon–iodine bond cleavage by a palladium(i) metalloradical Dalton Transactions (2022) Space group: I 1 a 1 Cell volume: 2061.88 Cell parameters: 15.6165; 10.3077; 13.0408; 90; 100.817; 90;

COD ID: 7710783

Formula: - C67 H69 B2 Br4 N2 P5 W -
Comments: Haufe, Lisa C.; Arrowsmith, Merle; Dietz, Maximilian; Gärtner, Annalena; Bertermann, Rüdiger; Braunschweig, Holger Spontaneous N2-diboranylation of [W(N2)2(dppe)2] with B2Br4(SMe2)2. Dalton transactions (Cambridge, England : 2003) (2022)
Space group: I 1 a 1
Cell volume: 19351
Cell parameters: 19.06; 38.289; 28.618; 90; 112.1; 90;

COD ID: 7713448
CIF file	Formula: - C19 H45 I2 Mg N3 P2 - Comments: Li, Yafei; Chen, Pengfei; Zhu, Qin; Zhu, Congqing Magnesium Complexes Supported by Dianionic Double Layer Nitrogen-Phosphorus Ligand: Synthesis and Reactivity Study Dalton Transactions (2023) Space group: I 1 a 1 Cell volume: 2923 Cell parameters: 13.868; 15.384; 14.66; 90; 110.85; 90;

COD ID: 7713698
CIF file	Formula: - C4 H8 N6 O7 - Comments: Lal, Sohan; Staples, Richard J.; Shreeve, Jean'ne M. Trinitromethyl-Triazolone (TNMTO): A Highly Dense Oxidizer Dalton Transactions (2023) Space group: I 1 a 1 Cell volume: 936.98 Cell parameters: 8.2607; 9.1353; 12.5011; 90; 96.679; 90;

COD ID: 7714372

Formula: - C347 H201 F39 Fe8 N83 O87 S13 -
Comments: Li, Weiyang; Li, Xiaochun; Robeyns, Koen; Wolff, Mariusz; Kfoury, Joseph; Oláh, Julianna; Herchel, Radovan; Demeshko, Serhiy; Meyer, Franc; Garcia, Yann Spin-state versatility in FeII4L6 supramolecular cages with a pyridyl-hydrazone ligand scaffold modulated by solvents and counter anions. Dalton transactions (Cambridge, England : 2003) 53(4) (2024) 1449-1459
Space group: I 1 a 1
Cell volume: 43483.4
Cell parameters: 28.3061; 22.1383; 70.1304; 90; 98.3311; 90;

COD ID: 7715516

Formula: - C46 H38 Fe Ni O6 P2 S2 -
Comments: Kushwaha, Aparna; Srivastava, Devyani; Prakash, Om; Kociok-Köhn, Gabriele; Gosavi, Suresh W.; Chauhan, Ratna; Muddassir, Mohd; Kumar, Abhinav 1,1'-Bis-(diphenylphosphino)ferrocene appended d8- and d10-configuration based thiosquarates: the molecular and electronic configurational insights into their sensitization and co-sensitization properties for dye sensitized solar cells. Dalton transactions (Cambridge, England : 2003) 53(15) (2024) 6818-6829
Space group: I 1 a 1
Cell volume: 4442.3
Cell parameters: 9.1465; 43.3899; 11.3765; 90; 100.294; 90;

COD ID: 7716303
CIF file	Formula: - C48 H25 Cu Fe N4 O9 - Comments: Zhang, Zhitao; Shen, Kesheng; Zhang, Qian; Duan, Chunying; Jing, Xu A novel porphyrin MOF catalyst for efficient conversion of CO<sub>2</sub> with propargyl amines. Dalton transactions (Cambridge, England : 2003) 53(24) (2024) 10060-10064 Space group: I 1 a 1 Cell volume: 4943.4 Cell parameters: 8.1724; 26.209; 23.09; 90; 91.734; 90;

COD ID: 7716952

Formula: - C8 Cd2 N8 O6 W -
Comments: Mojica, R.; Avila, Y.; Morgado, P.; Vázquez, M C; Rodríguez-Hernández, J; Crespo, P. M.; Reguera, E. Impact of metal exchange on the electronic structure and optical properties of isostructural octa-coordinated MoIV/CdII and WIV/CdII polynuclear cyanide polymers. Dalton transactions (Cambridge, England : 2003) 53(36) (2024) 15350-15358
Space group: I 1 a 1
Cell volume: 1922.92
Cell parameters: 11.8216; 12.1877; 13.353; 90; 91.81; 90;

COD ID: 7716953

Formula: - C8 Cd2 Mo N8 O6 -
Comments: Mojica, R.; Avila, Y.; Morgado, P.; Vázquez, M C; Rodríguez-Hernández, J; Crespo, P. M.; Reguera, E. Impact of metal exchange on the electronic structure and optical properties of isostructural octa-coordinated MoIV/CdII and WIV/CdII polynuclear cyanide polymers. Dalton transactions (Cambridge, England : 2003) 53(36) (2024) 15350-15358
Space group: I 1 a 1
Cell volume: 1926.1
Cell parameters: 11.8123; 12.2011; 13.372; 90; 91.91; 90;

COD ID: 7719409

Formula: - C21 H24 Cl Fe I2 N4 O6 -
Comments: Kelly, Conor T.; Cuza, Emmelyne; Pasquetti, Eoin; Quinn, Niall; Griffin, Michael; Nockemann, Peter; Müller-Bunz, Helge; Bruno-Colmenarez, Julia; Felton, Solveig; Lada, Zoi G.; Morgan, Grace G. Symmetric and asymmetric ligands for FeIII spin crossover - the influence of the C2 axis. Dalton transactions (Cambridge, England : 2003) 54(38) (2025) 14522-14532
Space group: I 1 a 1
Cell volume: 2600.1
Cell parameters: 7.8924; 22.0766; 14.9236; 90; 90.603; 90;

COD ID: 7719411

Formula: - C21 H24 Cl3 Fe N4 O6 -
Comments: Kelly, Conor T.; Cuza, Emmelyne; Pasquetti, Eoin; Quinn, Niall; Griffin, Michael; Nockemann, Peter; Müller-Bunz, Helge; Bruno-Colmenarez, Julia; Felton, Solveig; Lada, Zoi G.; Morgan, Grace G. Symmetric and asymmetric ligands for FeIII spin crossover - the influence of the C2 axis. Dalton transactions (Cambridge, England : 2003) 54(38) (2025) 14522-14532
Space group: I 1 a 1
Cell volume: 2443.75
Cell parameters: 8.27495; 20.54207; 14.3804; 90; 91.366; 90;

COD ID: 7719412

Formula: - C21 H24 Cl2 Fe N5 O5 -
Comments: Kelly, Conor T.; Cuza, Emmelyne; Pasquetti, Eoin; Quinn, Niall; Griffin, Michael; Nockemann, Peter; Müller-Bunz, Helge; Bruno-Colmenarez, Julia; Felton, Solveig; Lada, Zoi G.; Morgan, Grace G. Symmetric and asymmetric ligands for FeIII spin crossover - the influence of the C2 axis. Dalton transactions (Cambridge, England : 2003) 54(38) (2025) 14522-14532
Space group: I 1 a 1
Cell volume: 2343.34
Cell parameters: 7.6181; 20.5538; 15.0666; 90; 96.636; 90;

COD ID: 7719413

Formula: - C21 H24 Br2 Cl Fe N4 O6 -
Comments: Kelly, Conor T.; Cuza, Emmelyne; Pasquetti, Eoin; Quinn, Niall; Griffin, Michael; Nockemann, Peter; Müller-Bunz, Helge; Bruno-Colmenarez, Julia; Felton, Solveig; Lada, Zoi G.; Morgan, Grace G. Symmetric and asymmetric ligands for FeIII spin crossover - the influence of the C2 axis. Dalton transactions (Cambridge, England : 2003) 54(38) (2025) 14522-14532
Space group: I 1 a 1
Cell volume: 2503.89
Cell parameters: 8.12715; 21.06361; 14.63035; 90; 91.2897; 90;

COD ID: 8101437
CIF file	Formula: - C14 H19 Cu N3 O3 S - Comments: Warda, Salam A. Crystal structure of (N-ethylthiourea-S)(2,2-dimethyl-N-salicylideneglycinato- O,N,O')copper(II), C~14~H~19~CuN~3~O~3~S Zeitschrift für Kristallographie - New Crystal Structures 214(1) (1999) 74-76 Space group: I 1 a 1 Cell volume: 5143.3 Cell parameters: 10.1828; 40.6683; 13.2016; 90; 109.817; 90;

COD ID: 8104916
CIF file	Formula: - C5 H10 N2 O - Comments: Hosten, Eric C.; Betz, Richard The crystal structure of 2,4-dimethylimidazole monohydrate, C5H10N2O Zeitschrift für Kristallographie - New Crystal Structures 236(1) (2021) 181-183 Space group: I 1 a 1 Cell volume: 672.52 Cell parameters: 4.7212; 11.1424; 12.8211; 90; 94.349; 90;

COD ID: 9004736
CIF file	Formula: - F5 Mg10 O20 P5 - Comments: Ren, L.; Grew, E. S.; Xiong, M.; Ma, Z. Wagnerite-Ma5bc, a new polytype of Mg2(PO4)(F,OH), from granulite-facies paragneiss, Larsemann Hills, Prydz Bay, East Antartica The Canadian Mineralogist 41 (2003) 393-411 Space group: I 1 a 1 Cell volume: 3454.76 Cell parameters: 9.645; 31.659; 11.914; 90; 108.26; 90;

COD ID: 9007287

Formula: - Ca D5 O6 P -
Comments: Schofield, P. F.; Knight, K. S.; van der Houwen, J. A. M.; Valsami-Jones E The role of hydrogen bonding in the thermal expansion and dehydration of brushite, di-calcium phosphate dihydrate Sample: T = 4.2 K Physics and Chemistry of Minerals 31 (2004) 606-624
Space group: I 1 a 1
Cell volume: 485.724
Cell parameters: 5.79903; 15.1254; 6.18398; 90; 116.429; 90;

COD ID: 9007288

Formula: - Ca D5 O6 P -
Comments: Schofield, P. F.; Knight, K. S.; van der Houwen, J. A. M.; Valsami-Jones E The role of hydrogen bonding in the thermal expansion and dehydration of brushite, di-calcium phosphate dihydrate Sample: T = 10 K Physics and Chemistry of Minerals 31 (2004) 606-624
Space group: I 1 a 1
Cell volume: 485.722
Cell parameters: 5.799; 15.1255; 6.1839; 90; 116.428; 90;

COD ID: 9007289

Formula: - Ca D5 O6 P -
Comments: Schofield, P. F.; Knight, K. S.; van der Houwen, J. A. M.; Valsami-Jones E The role of hydrogen bonding in the thermal expansion and dehydration of brushite, di-calcium phosphate dihydrate Note: Obvious typo in the x-coordinate of D2 corrected Sample: T = 20 K Physics and Chemistry of Minerals 31 (2004) 606-624
Space group: I 1 a 1
Cell volume: 485.722
Cell parameters: 5.7991; 15.1251; 6.184; 90; 116.429; 90;

COD ID: 9007290

Formula: - Ca D5 O6 P -
Comments: Schofield, P. F.; Knight, K. S.; van der Houwen, J. A. M.; Valsami-Jones E The role of hydrogen bonding in the thermal expansion and dehydration of brushite, di-calcium phosphate dihydrate Sample: T = 30 K Physics and Chemistry of Minerals 31 (2004) 606-624
Space group: I 1 a 1
Cell volume: 485.727
Cell parameters: 5.799; 15.1255; 6.1839; 90; 116.427; 90;

COD ID: 9007291

Formula: - Ca D5 O6 P -
Comments: Schofield, P. F.; Knight, K. S.; van der Houwen, J. A. M.; Valsami-Jones E The role of hydrogen bonding in the thermal expansion and dehydration of brushite, di-calcium phosphate dihydrate Sample: T = 40 K Physics and Chemistry of Minerals 31 (2004) 606-624
Space group: I 1 a 1
Cell volume: 485.748
Cell parameters: 5.7991; 15.1253; 6.1842; 90; 116.428; 90;

COD ID: 9007292

Formula: - Ca D5 O6 P -
Comments: Schofield, P. F.; Knight, K. S.; van der Houwen, J. A. M.; Valsami-Jones E The role of hydrogen bonding in the thermal expansion and dehydration of brushite, di-calcium phosphate dihydrate Sample: T = 50 K Physics and Chemistry of Minerals 31 (2004) 606-624
Space group: I 1 a 1
Cell volume: 485.79
Cell parameters: 5.7992; 15.1256; 6.1844; 90; 116.426; 90;

COD ID: 9007293

Formula: - Ca D5 O6 P -
Comments: Schofield, P. F.; Knight, K. S.; van der Houwen, J. A. M.; Valsami-Jones E The role of hydrogen bonding in the thermal expansion and dehydration of brushite, di-calcium phosphate dihydrate Sample: T = 60 K Physics and Chemistry of Minerals 31 (2004) 606-624
Space group: I 1 a 1
Cell volume: 485.835
Cell parameters: 5.7994; 15.125; 6.185; 90; 116.426; 90;

COD ID: 9007294

Formula: - Ca D5 O6 P -
Comments: Schofield, P. F.; Knight, K. S.; van der Houwen, J. A. M.; Valsami-Jones E The role of hydrogen bonding in the thermal expansion and dehydration of brushite, di-calcium phosphate dihydrate Sample: T = 70 K Physics and Chemistry of Minerals 31 (2004) 606-624
Space group: I 1 a 1
Cell volume: 485.942
Cell parameters: 5.7997; 15.1257; 6.1857; 90; 116.425; 90;

COD ID: 9007295

Formula: - Ca D5 O6 P -
Comments: Schofield, P. F.; Knight, K. S.; van der Houwen, J. A. M.; Valsami-Jones E The role of hydrogen bonding in the thermal expansion and dehydration of brushite, di-calcium phosphate dihydrate Sample: T = 80 K Physics and Chemistry of Minerals 31 (2004) 606-624
Space group: I 1 a 1
Cell volume: 486.047
Cell parameters: 5.8; 15.1256; 6.1866; 90; 116.422; 90;

COD ID: 9007296

Formula: - Ca D5 O6 P -
Comments: Schofield, P. F.; Knight, K. S.; van der Houwen, J. A. M.; Valsami-Jones E The role of hydrogen bonding in the thermal expansion and dehydration of brushite, di-calcium phosphate dihydrate Sample: T = 90 K Physics and Chemistry of Minerals 31 (2004) 606-624
Space group: I 1 a 1
Cell volume: 486.137
Cell parameters: 5.8003; 15.1259; 6.1873; 90; 116.422; 90;

COD ID: 9007297

Formula: - Ca D5 O6 P -
Comments: Schofield, P. F.; Knight, K. S.; van der Houwen, J. A. M.; Valsami-Jones E The role of hydrogen bonding in the thermal expansion and dehydration of brushite, di-calcium phosphate dihydrate Sample: T = 100 K Physics and Chemistry of Minerals 31 (2004) 606-624
Space group: I 1 a 1
Cell volume: 486.318
Cell parameters: 5.8007; 15.1267; 6.1887; 90; 116.419; 90;

COD ID: 9007298

Formula: - Ca D5 O6 P -
Comments: Schofield, P. F.; Knight, K. S.; van der Houwen, J. A. M.; Valsami-Jones E The role of hydrogen bonding in the thermal expansion and dehydration of brushite, di-calcium phosphate dihydrate Sample: T = 125 K Physics and Chemistry of Minerals 31 (2004) 606-624
Space group: I 1 a 1
Cell volume: 486.681
Cell parameters: 5.8016; 15.1284; 6.1916; 90; 116.418; 90;

COD ID: 9007299

Formula: - Ca D5 O6 P -
Comments: Schofield, P. F.; Knight, K. S.; van der Houwen, J. A. M.; Valsami-Jones E The role of hydrogen bonding in the thermal expansion and dehydration of brushite, di-calcium phosphate dihydrate Sample: T = 150 K Physics and Chemistry of Minerals 31 (2004) 606-624
Space group: I 1 a 1
Cell volume: 487.184
Cell parameters: 5.8026; 15.1314; 6.1956; 90; 116.416; 90;

COD ID: 9007300

Formula: - Ca D5 O6 P -
Comments: Schofield, P. F.; Knight, K. S.; van der Houwen, J. A. M.; Valsami-Jones E The role of hydrogen bonding in the thermal expansion and dehydration of brushite, di-calcium phosphate dihydrate Sample: T = 175 K Physics and Chemistry of Minerals 31 (2004) 606-624
Space group: I 1 a 1
Cell volume: 487.855
Cell parameters: 5.804; 15.1361; 6.2006; 90; 116.414; 90;

COD ID: 9007301

Formula: - Ca D5 O6 P -
Comments: Schofield, P. F.; Knight, K. S.; van der Houwen, J. A. M.; Valsami-Jones E The role of hydrogen bonding in the thermal expansion and dehydration of brushite, di-calcium phosphate dihydrate Sample: T = 200 K Physics and Chemistry of Minerals 31 (2004) 606-624
Space group: I 1 a 1
Cell volume: 488.584
Cell parameters: 5.8053; 15.142; 6.206; 90; 116.413; 90;

COD ID: 9007302

Formula: - Ca D5 O6 P -
Comments: Schofield, P. F.; Knight, K. S.; van der Houwen, J. A. M.; Valsami-Jones E The role of hydrogen bonding in the thermal expansion and dehydration of brushite, di-calcium phosphate dihydrate Sample: T = 225 K Physics and Chemistry of Minerals 31 (2004) 606-624
Space group: I 1 a 1
Cell volume: 489.329
Cell parameters: 5.8062; 15.1482; 6.2118; 90; 116.41; 90;

COD ID: 9007303

Formula: - Ca D5 O6 P -
Comments: Schofield, P. F.; Knight, K. S.; van der Houwen, J. A. M.; Valsami-Jones E The role of hydrogen bonding in the thermal expansion and dehydration of brushite, di-calcium phosphate dihydrate Sample: T = 250 K Physics and Chemistry of Minerals 31 (2004) 606-624
Space group: I 1 a 1
Cell volume: 490.262
Cell parameters: 5.8077; 15.1563; 6.2186; 90; 116.408; 90;

COD ID: 9007304

Formula: - Ca D5 O6 P -
Comments: Schofield, P. F.; Knight, K. S.; van der Houwen, J. A. M.; Valsami-Jones E The role of hydrogen bonding in the thermal expansion and dehydration of brushite, di-calcium phosphate dihydrate Sample: T = 275 K Physics and Chemistry of Minerals 31 (2004) 606-624
Space group: I 1 a 1
Cell volume: 491.261
Cell parameters: 5.8091; 15.1656; 6.2259; 90; 116.407; 90;

COD ID: 9007305

Formula: - Ca D5 O6 P -
Comments: Schofield, P. F.; Knight, K. S.; van der Houwen, J. A. M.; Valsami-Jones E The role of hydrogen bonding in the thermal expansion and dehydration of brushite, di-calcium phosphate dihydrate Sample: T = 300 K Physics and Chemistry of Minerals 31 (2004) 606-624
Space group: I 1 a 1
Cell volume: 492.335
Cell parameters: 5.8105; 15.1758; 6.2337; 90; 116.405; 90;

COD ID: 9007306

Formula: - Ca D5 O6 P -
Comments: Schofield, P. F.; Knight, K. S.; van der Houwen, J. A. M.; Valsami-Jones E The role of hydrogen bonding in the thermal expansion and dehydration of brushite, di-calcium phosphate dihydrate Sample: T = 325 K Physics and Chemistry of Minerals 31 (2004) 606-624
Space group: I 1 a 1
Cell volume: 493.432
Cell parameters: 5.8119; 15.1867; 6.2416; 90; 116.405; 90;

COD ID: 9007307

Formula: - Ca D5 O6 P -
Comments: Schofield, P. F.; Knight, K. S.; van der Houwen, J. A. M.; Valsami-Jones E The role of hydrogen bonding in the thermal expansion and dehydration of brushite, di-calcium phosphate dihydrate Sample: T = 350 K Physics and Chemistry of Minerals 31 (2004) 606-624
Space group: I 1 a 1
Cell volume: 494.523
Cell parameters: 5.8132; 15.1973; 6.2497; 90; 116.406; 90;

COD ID: 9007308

Formula: - Ca D5 O6 P -
Comments: Schofield, P. F.; Knight, K. S.; van der Houwen, J. A. M.; Valsami-Jones E The role of hydrogen bonding in the thermal expansion and dehydration of brushite, di-calcium phosphate dihydrate Sample: T = 375 K Physics and Chemistry of Minerals 31 (2004) 606-624
Space group: I 1 a 1
Cell volume: 495.65
Cell parameters: 5.8145; 15.2086; 6.258; 90; 116.408; 90;

COD ID: 9007309