Crystallography Open Database
Search results
Result: there are 220 entries in the selection
Switch to the old layout of the pageDownload all results as: list of COD numbers | list of CIF URLs | data in CSV format | archive of CIF files (ZIP)
Searching space group like 'i_1_2/c_1'
COD ID | Links | Formula | Space group | Cell parameters | Cell volume | Bibliography |
---|---|---|---|---|---|---|
2014963 | CIF HKL Paper | Ba0.185 La0.815 Mn O3 | I 1 2/c 1 | 5.564; 5.51; 7.802 90; 90.18; 90 | 239.19 | Nicola Rotiroti; Rafael Tamazyan; Sander van Smaalen; Ya. Mukovskii Monoclinic La~1{-~<i>x</i>}Ba~<i>x~</i>MnO~3~ (<i>x</i> = 0.185) at 160 K Acta Crystallographica Section C, 2005, 61, i83-i85 |
2020356 | CIF | Ba Br2 H2 O7 | I 1 2/c 1 | 9.0696; 7.8952; 9.6295 90; 93.26; 90 | 688.417 | Templeton, L.K.; Templeton, D.H. Structure of barium bromate monohydrate Acta Crystallographica C (39,1983-), 1989, 45, 672-673 |
2100551 | CIF HKL Paper | Cr2 O7 P2 | I 1 2/c 1 | 21.1392; 8.4073; 9.2788 90; 108.708; 90 | 1561.93 | Palatinus, Lukas; Dusek, Michal; El Bali, Brahim; Glaum, Robert The incommensurately and commensurately modulated crystal structures of chromium(II) diphosphate Acta Crystallographica Section B, 2006, 62, 556-566 |
2100756 | CIF Paper | Ba H2 I2 O7 | I 1 2/c 1 | 9.048; 7.987; 9.911 90; 92.13; 90 | 715.7 | Kellersohn, T.; Lutz, H. D.; Vogt, T.; Delaplane, R. G.; Olovsson, I. Structural instabilities of the trigonally coordinated water molecules in Ba(IO~3~)~2~.H~2~O and Pb(ClO~3~)~2~.H~2~O studied by X-ray and neutron diffraction at 25 and 295 K Acta Crystallographica Section B, 1992, 48, 166-172 |
2100757 | CIF Paper | Ba H2 I2 O7 | I 1 2/c 1 | 9.022; 7.937; 9.867 90; 92.18; 90 | 706 | Kellersohn, T.; Lutz, H. D.; Vogt, T.; Delaplane, R. G.; Olovsson, I. Structural instabilities of the trigonally coordinated water molecules in Ba(IO~3~)~2~.H~2~O and Pb(ClO~3~)~2~.H~2~O studied by X-ray and neutron diffraction at 25 and 295 K Acta Crystallographica Section B, 1992, 48, 166-172 |
2100758 | CIF Paper | Cl2 H2 O7 Pb | I 1 2/c 1 | 8.811; 7.744; 9.131 90; 93.13; 90 | 622.1 | Kellersohn, T.; Lutz, H. D.; Vogt, T.; Delaplane, R. G.; Olovsson, I. Structural instabilities of the trigonally coordinated water molecules in Ba(IO~3~)~2~.H~2~O and Pb(ClO~3~)~2~.H~2~O studied by X-ray and neutron diffraction at 25 and 295 K Acta Crystallographica Section B, 1992, 48, 166-172 |
2100759 | CIF Paper | Cl2 H2 O7 Pb | I 1 2/c 1 | 8.811; 7.744; 9.131 90; 93.13; 90 | 622.1 | Kellersohn, T.; Lutz, H. D.; Vogt, T.; Delaplane, R. G.; Olovsson, I. Structural instabilities of the trigonally coordinated water molecules in Ba(IO~3~)~2~.H~2~O and Pb(ClO~3~)~2~.H~2~O studied by X-ray and neutron diffraction at 25 and 295 K Acta Crystallographica Section B, 1992, 48, 166-172 |
2100760 | CIF Paper | Cl2 H2 O7 Pb | I 1 2/c 1 | 8.755; 7.697; 9.13 90; 93.45; 90 | 614.13 | Kellersohn, T.; Lutz, H. D.; Vogt, T.; Delaplane, R. G.; Olovsson, I. Structural instabilities of the trigonally coordinated water molecules in Ba(IO~3~)~2~.H~2~O and Pb(ClO~3~)~2~.H~2~O studied by X-ray and neutron diffraction at 25 and 295 K Acta Crystallographica Section B, 1992, 48, 166-172 |
2100958 | CIF Paper | C12 H19 N5 O | I 1 2/c 1 | 15.57; 10.39; 17.383 90; 99.38; 90 | 2774.5 | Prout, K.; Burns, K.; Watkin, D. J.; Cooper, D. G.; Durant, G. J.; Ganellin, C. R.; Sach, G. S. Structures of nine histamine H~2~ antagonists related to <i>N</i>-cyano-<i>N</i>'-methyl-<i>N</i>''-[4-(2-pyridyl)butyl]guanidine Acta Crystallographica Section B, 1993, 49, 547-559 |
2100960 | CIF Paper | C13 H19 N5 O | I 1 2/c 1 | 23.78; 9.162; 28.144 90; 111.47; 90 | 5706.3 | Prout, K.; Burns, K.; Watkin, D. J.; Cooper, D. G.; Durant, G. J.; Ganellin, C. R.; Sach, G. S. Structures of nine histamine H~2~ antagonists related to <i>N</i>-cyano-<i>N</i>'-methyl-<i>N</i>''-[4-(2-pyridyl)butyl]guanidine Acta Crystallographica Section B, 1993, 49, 547-559 |
2100980 | CIF Paper | C42 H60 N12 O12 S2 | I 1 2/c 1 | 16.304; 20.321; 15.939 90; 102.25; 90 | 5161 | Caira, M. R.; Mohamed, R. Stabilizing role of included solvent in ternary complexation: synthesis, structures and thermal analyses of three 18-crown-6/sulfonamide/acetonitrile inclusion compounds Acta Crystallographica Section B, 1993, 49, 760-768 |
2101357 | CIF Paper | C13 H8 Cl2 O | I 1 2/c 1 | 24.62; 6.091; 7.476 90; 100.14; 90 | 1103.6 | Zúñiga, F. J.; Criado, A. Structure at 140 K, lattice dynamics and phase transition of 4,4'-dichlorobenzophenone Acta Crystallographica Section B, 1995, 51, 880-888 |
2103122 | CIF Paper | C8 H14 O3 | I 1 2/c 1 | 22.876; 6.224; 11.793 90; 95.56; 90 | 1671.2 | Kálmán, Alajos; Fábián, László; Argay, Gyula; Bernáth, Gábor; Gyarmati, Zsuzsanna Novel predicted patterns of supramolecular self-assembly afforded by tetrameric R~4~^4^(12) rings of C~2~ symmetry in the crystal structures of 2-hydroxy-1-cyclopentanecarboxylic acid, 2-hydroxy-1- cyclohexanecarboxylic acid and 2-hydroxy-1-cycloheptanecarboxylic acid. Acta Crystallographica, Section B, 2002, 58, 494-501 |
2104874 | CIF HKL Paper | As2 O7 Zn2 | I 1 2/c 1 | 20.5802; 8.436; 9.618 90; 106.564; 90 | 1600.53 | Weil, Matthias; Stöger, Berthold Crystal chemistry of transition metal diarsenates <i>M</i>~2~As~2~O~7~ (<i>M</i> = Mn, Co, Ni, Zn): variants of the thortveitite structure Acta Crystallographica Section B, 2010, 66, 603-614 |
2105590 | CIF Paper | C13 H8 Cl2 O | I 1 2/c 1 | 24.527; 6.064; 7.457 90; 100.1; 90 | 1091.9 | Mitkevich, V. V.; Lirtsman, V. G.; Strzhemechny, M. A.; Avdeenko, A. A.; Eremenko, V. V. Investigation of the structural phase transitions near 190K in 4,4'-dichlorobenzophenone Acta Crystallographica Section B, 1999, 55, 799-806 |
2106268 | CIF | Ga2 O8 Si2 Sr | I 1 2/c 1 | 8.481; 13.142; 14.444 90; 115.48; 90 | 1453.3 | Calleri, M.; Gazzoni, G. Structures of (Sr, Ba) ((Al, Ga)2 (Si, Ge)2 O8). I. The crystal structures of the synthetic feldspars Sr Ga2 Si2 O8 and Ba Ga2 Si2 O8 Acta Crystallographica B (24,1968-38,1982), 1975, 31, 560-568 |
2106269 | CIF | Ba Ga2 O8 Si2 | I 1 2/c 1 | 8.727; 13.24; 14.608 90; 115; 90 | 1529.75 | Calleri, M.; Gazzoni, G. Structures of (Sr,Ba)((Al,Ga)2 (Si,Ge)2 O8). I. The crystal structures of the synthetic feldspars Sr Ga2 Si2 O8 and Ba Ga2 Si2 O8 Acta Crystallographica B (24,1968-38,1982), 1975, 31, 560-568 |
2106270 | CIF | Al2 Ba Ge2 O8 | I 1 2/c 1 | 8.799; 13.371; 14.727 90; 114.93; 90 | 1571.21 | Calleri, M.; Gazzoni, G. The structures of (Sr, Ba) (Al, Ga)2 (Si, Ge)2 O8. V. The crystal structure of the synthetic feldspar Ba Al2 Ge2 O8 Acta Crystallographica B (24,1968-38,1982), 1977, 33, 3275-3282 |
2106363 | CIF | Li Nd O12 P4 | I 1 2/c 1 | 9.844; 7.008; 13.25 90; 90.1; 90 | 914.073 | Koizumi, H. An efficient laser material, lithium neodymium phosphate Li Nd P4 O12 Acta Crystallographica B (24,1968-38,1982), 1976, 32, 266-268 |
2106371 | CIF | Ba Ga2 O8 Si2 | I 1 2/c 1 | 8.7262; 13.2117; 14.6001 90; 115.059; 90 | 1524.78 | Kroll, H.; Phillips, M.W.; Pentinghaus, H. The structures of the ordered sythetic feldspars Sr Ga2 Si2 O8 , Ba Ga2 Si2 O8 and Ba Ga2 Ge2 O8 Acta Crystallographica B (24,1968-38,1982), 1978, 34, 359-365 |
2106372 | CIF | Ba Ga2 Ge2 O8 | I 1 2/c 1 | 8.8931; 13.5248; 14.9076 90; 114.803; 90 | 1627.65 | Kroll, H.; Pentinghaus, H.; Phillips, M.W. The structures of the ordered sythetic feldspars Sr Ga2 Si2 O8 , Ba Ga2 Si2 O8 and Ba Ga2 Ge2 O8 Acta Crystallographica B (24,1968-38,1982), 1978, 34, 359-365 |
2106751 | CIF | H3 K3 N O11.5 S3 | I 1 2/c 1 | 25.5873; 6.7771; 13.9694 90; 92.08; 90 | 2420.8 | Brown, G.M.; Strydom, O.A.W. Tripotassium hydroxylaminetrisulfonate sesquihydrate, neutron data Acta Crystallographica B (24,1968-38,1982), 1977, 33, 1591-1594 |
2107398 | CIF | Cl3 Cs H4 Na2 O2 | I 1 2/c 1 | 13.6235; 5.8322; 10.7053 90; 91.26; 90 | 850.384 | Evans, H.T.jr.; Konnert, J.A.; Chou, I.M.; Romankiw, L.A. A Crystal Chemical Study of the System Cs Cl - Na Cl - H2 O; Structures of the Cs Cl Derivative Compounds Cs1-x (Na H2 O)x Cl, Cs Na2 Cl3 (H2 O)2, and Cs2 Ca Cl4 (H2 O)2 Acta Crystallographica B (39,1983-), 1984, 40, 86-92 |
2201348 | CIF HKL Paper | C20 H22 O6 | I 1 2/c 1 | 12.2304; 16.4299; 17.8325 90; 93.999; 90 | 3574.61 | Stomberg, Rolf; Langer, Vratislav; Hauteville, Marcelle 1-(2-Hydroxy-4,6-dimethoxy-3-methylphenyl)-3-(4-methoxyphenyl)-2-methyl-1,3-propanedione Acta Crystallographica Section E, 2002, 58, o1116-o1118 |
2217755 | CIF HKL Paper | C10 H8 Cl N O3 | I 1 2/c 1 | 18.266; 7.36; 14.821 90; 92.855; 90 | 1990 | De, Amitabha 5'-Chlorospiro[1,3-dioxolane-2,3'-indolin]-2'-one: a potential anticonvulsant Acta Crystallographica Section E, 2008, 64, o562 |
2243858 | CIF HKL Paper | C12 H16 Cl4 Cu N2 | I 1 2/c 1 | 15.2354; 8.3683; 12.8372 90; 99.205; 90 | 1615.59 | Mehmood, Tahir; Bhosale, Rajesh S.; Reddy, J. Prakasha Bis(2-methylpyridinium) tetrachloridocuprate(II): synthesis, structure and Hirshfeld surface analysis Acta Crystallographica Section E, 2021, 77, 726-729 |
2243936 | CIF HKL | C24 H36 N4 O6 Si2 | I 1 2/c 1 | 12.9641; 16.8966; 13.1085 90; 101.198; 90 | 2816.7 | Böhme, Uwe; Schwarzer, Anke; Günther, Betty Formation of a macrocycle from dichlorodimethylsilane and a pyridoxalimine Schiff base ligand Acta Crystallographica Section E, 2021, 77 |
2300259 | CIF | Ca H4 O6 S | I 1 2/c 1 | 5.68021; 15.2139; 6.53032 90; 118.484; 90 | 496.03 | Henry, Paul F.; Weller, Mark T.; Wilson, Chick C. Neutron powder diffraction in materials with incoherent scattering: an illustration of Rietveld refinement quality from nondeuterated gypsum Journal of Applied Crystallography, 2009, 42, 1176-1188 |
2310552 | CIF | H20 Na4 O17 P2 | I 1 2/c 1 | 17.93; 6.96; 14.85 90; 118.52; 90 | 1628.29 | Cruickshank, D.W.J. Refinements of structures containing bonds between Si, P, S or Cl and O or N. Acta Crystallographica (1,1948-23,1967), 1964, 17, 672-673 |
2310787 | CIF | O7 P2 Zn2 | I 1 2/c 1 | 20.1131; 8.2769; 9.109 90; 106.338; 90 | 1455.2 | Stöger, Berthold; Weil, Matthias; Dušek, Michal The α ↔ β phase transitions of Zn2P2O7 revisited: existence of an additional intermediate phase with an incommensurately modulated structure. Acta Crystallographica, Section B: Structural Science, Crystal Engineering and Materials, 2014, 70, 539-554 |
2310875 | CIF | Ba Cl2 H2 O7 | I 1 2/c 1 | 8.86; 7.8; 9.35 90; 93.5; 90 | 644.955 | Kartha, G. Structure of barium chlorate monohydrate, Ba (Cl O3)2 H2 O Acta Crystallographica (1,1948-23,1967), 1952, 5, 845-846 |
2310920 | CIF | Al1.77 Ba0.8 K0.2 O8 Si2.23 | I 1 2/c 1 | 8.627; 13.045; 14.408 90; 115.22; 90 | 1466.9 | Newnham, R.E.; Megaw, H.D. The crystal structure of celsian (barium felspar) Acta Crystallographica (1,1948-23,1967), 1960, 13, 303-312 |
3000009 | CIF | C5 H10 N3 O4 P | I 1 2/c 1 | 16.0725; 7.7301; 14.6189 90; 96.8695; 90 | 1803.24 | Armel Le Bail; Lubomir Smrcok Ab initio structure determination of 3,4-diaminopyridin-1-ium dihydrogen phosphate Powder Diffraction, 2011, 26, 321 |
4034204 | CIF | C40 H0 F5 N2 O P S | I 1 2/c 1 | 22.3941; 13.4906; 22.8107 90; 113.221; 90 | 6333.1 | Kumar, Ankit; Thorat, Kishor G.; Sinha, Avisikta; Butcher, Ray J.; Ravikanth, Mangalampalli Meso-Fused Carbatriphyrins(2.1.1) and Its Organo Phosphorus(V) Complex. The Journal of organic chemistry, 2019, 84, 9067-9074 |
4035638 | CIF | C14 H11 N3 O | I 1 2/c 1 | 14.466; 7.833; 20.727 90; 98.549; 90 | 2322.5 | Castillo, Juan-Carlos; Tigreros, Alexis; Portilla, Jaime 3-Formylpyrazolo[1,5- a]pyrimidines as Key Intermediates for the Preparation of Functional Fluorophores. The Journal of organic chemistry, 2018, 83, 10887-10897 |
4038224 | CIF | C12 H13 Br2 N O4 | I 1 2/c 1 | 12.5491; 8.3129; 26.875 90; 102.001; 90 | 2742.3 | Liu, Renzhi; Yang, Min; Xie, Wenlin; Dong, Wenbi; Zhou, Hongwei; Yadav, Sarita; Potkin, Vladimir Ivanovich; Qiu, Guanyinsheng Synthesis of 3-Hydroxyisoindolin-1-ones Through 1, 4-Dioxane-Mediated Hydroxylhydrative aza-Cyclization of 2-Alkynylbenzamide in Water. The Journal of organic chemistry, 2020 |
4038260 | CIF | C24 H18 N4 O4 | I 1 2/c 1 | 7.8057; 9.6433; 26.0047 90; 91.031; 90 | 1957.13 | Galenko, Ekaterina E.; Kryukova, Mariya A.; Novikov, Mikhail S.; Khlebnikov, Alexander F. Synthesis of Bi-, Ter-, and Quaterpyridinecarboxylates via Propargylisoxazole-Pyridine Rearrangement. The Journal of organic chemistry, 2020, 85, 6109-6122 |
4082050 | CIF | C30 H44 Cl2 N4 O10 | I 1 2/c 1 | 16.6444; 9.93793; 21.1486 90; 93.1009; 90 | 3493.09 | Ruiz-Botella, Sheila; Guisado-Barrios, Gregorio; Mata, José A.; Peris, Eduardo Coordination Singularities of a Bis(p-xylyl)bis(benzimidazolylidene) Ligand and the Bis-iridium and -rhodium-Related Complexes Organometallics, 2013, 32, 6613 |
4085227 | CIF | C29 H27 Cl3 F2 Ir N5 | I 1 2/c 1 | 21.13; 13.37; 21.589 90; 110.524; 90 | 5712 | Müller, Astrid L.; Bleith, Tim; Roth, Torsten; Wadepohl, Hubert; Gade, Lutz H. Iridium Half-Sandwich Complexes with Di- and Tridentate Bis(pyridylimino)isoindolato Ligands: Stoichiometric and Catalytic Reactivity Organometallics, 2015, 34, 2326 |
4087158 | CIF | C14 H36 Fe O P2 Si2 | I 1 2/c 1 | 15.508; 9.75868; 15.9993 90; 117.934; 90 | 2139.19 | Burcher, Benjamin; Sanders, Kevin J.; Benda, Ladislav; Pintacuda, Guido; Jeanneau, Erwann; Danopoulos, Andreas A.; Braunstein, Pierre; Olivier-Bourbigou, Hélène; Breuil, Pierre-Alain R. Straightforward Access to Stable, 16-Valence-Electron Phosphine-Stabilized Fe0 Olefin Complexes and Their Reactivity Organometallics, 2017, 36, 605 |
4119058 | CIF | C55 H48 F3 N O4 P2 Pd S | I 1 2/c 1 | 28.679; 15.9767; 22.2674 90; 91.8471; 90 | 10197.5 | Yinjun Xie; Jianhua Hu; Yanyu Wang; Chungu Xia; Hanmin Huang Palladium-Catalyzed Vinylation of Aminals with Simple Alkenes: A New Strategy To Construct Allylamines Journal of the American Chemical Society, 2012, 134, 20613-20616 |
4125239 | CIF | C20 H12 F6 N4 | I 1 2/c 1 | 13.35; 10.0002; 27.9606 90; 98.304; 90 | 3693.68 | Wu, Jie; Cheng, Yangyang; Lan, Jingbo; Wu, Di; Qian, Shengyou; Yan, Lipeng; He, Zhen; Li, Xiaoyu; Wang, Kai; Zou, Bo; You, Jingsong Molecular Engineering of Mechanochromic Materials by Programmed C-H Arylation: Making a Counterpoint in the Chromism Trend. Journal of the American Chemical Society, 2016, 138, 12803-12812 |
4129108 | CIF | C50 H47 N5 | I 1 2/c 1 | 20.739; 12.7534; 32.675 90; 96.259; 90 | 8590.8 | Rao, Yutao; Zhou, Wenjing; Xu, Ling; Zhou, Mingbo; Yin, Bangshao; Tanaka, Takayuki; Osuka, Atsuhiro; Song, Jianxin Singly and Doubly Neo-Confused Smaragdyrins. Journal of the American Chemical Society, 2019, 141, 18836-18844 |
4129269 | CIF | C46 H96 Fe2 N2 P8 | I 1 2/c 1 | 21.0545; 10.0187; 26.9455 90; 107.922; 90 | 5408 | Lissel, Franziska; Schwarz, Florian; Blacque, Olivier; Riel, Heike; Lörtscher, Emanuel; Venkatesan, Koushik; Berke, Heinz Organometallic single-molecule electronics: tuning electron transport through X(diphosphine)2FeC4Fe(diphosphine)2X building blocks by varying the Fe-X-Au anchoring scheme from coordinative to covalent. Journal of the American Chemical Society, 2014, 136, 14560-14569 |
4341979 | CIF | C38.25 H42.25 N7.75 O16.75 Zn3 | I 1 2/c 1 | 21.7672; 19.633; 29.4028 90; 99.478; 90 | 12393.9 | Zhang, Shaowei; Ma, Jiangong; Zhang, Xiaoping; Duan, Eryue; Cheng, Peng Assembly of Metal-Organic Frameworks Based on 3,3',5,5'-Azobenzene-tetracarboxylic Acid: Photoluminescences, Magnetic Properties, and Gas Separations. Inorganic chemistry, 2015, 54, 586-595 |
4342903 | CIF | C26 H26 F3 N2 O3.5 S Te | I 1 2/c 1 | 14.3566; 10.5736; 35.4072 90; 92.06; 90 | 5371.4 | Aprile, Antonino; Iversen, Kalon J.; Wilson, David J. D.; Dutton, Jason L. Te(II)/Te(IV) Mediated C-N Bond Formation on 2,5-Diphenyltellurophene and a Reassignment of the Product from the Reaction of PhI(OAc)2 with 2 TMS-OTf. Inorganic chemistry, 2015, 54, 4934-4939 |
4347558 | CIF | C12 H10 F10 N2 O2 | I 1 2/c 1 | 13.329; 6.542; 17.975 90; 94.41; 90 | 1562.7 | Schläfer, J; Graf, D.; Fornalczyk, G.; Mettenbörger, A; Mathur, S. Fluorinated Cerium(IV) Enaminolates: Alternative Precursors for Chemical Vapor Deposition of CeO2 Thin Films. Inorganic chemistry, 2016, 55, 5422-5429 |
4505344 | CIF | C22 H16 Cl2 Hg Mn N6 | I 1 2/c 1 | 16.0707; 9.014; 16.252 90; 90.127; 90 | 2354.3 | Draper, Neil D.; Batchelor, Raymond J.; Leznoff, Daniel B. Tuning the Structures of Mercury Cyanide-Based Coordination Polymers with Transition Metal Cations Crystal Growth & Design, 2004, 4, 621 |
4510511 | CIF | C11 H12 Br N3 S2 | I 1 2/c 1 | 23.7103; 4.45641; 25.3321 90; 95.947; 90 | 2662.26 | Phukan, Nithi; Baruah, Jubaraj B. Polymorphs of 1-(5-Methylthiazol-2-yl)-3-phenylthiourea and Various Anion-Assisted Assemblies of Two Positional Isomers Crystal Growth & Design, 2014, 14, 2640 |
4512563 | CIF | O5 Ti3 | I 1 2/c 1 | 9.9695; 5.0739; 7.1817 90; 109.863; 90 | 341.67 | Tanaka, Kenji; Nasu, Tomomichi; Miyamoto, Yasuto; Ozaki, Noriaki; Tanaka, Shu; Nagata, Toshiaki; Hakoe, Fumiyoshi; Yoshikiyo, Marie; Nakagawa, Kosuke; Umeta, Yoshikazu; Imoto, Kenta; Tokoro, Hiroko; Namai, Asuka; Ohkoshi, Shin-ichi Structural Phase Transition between γ-Ti3O5and δ-Ti3O5by Breaking of a One-Dimensionally Conducting Pathway Crystal Growth & Design, 2015, 15, 653 |
Back to the search form
Your own data is not in the COD? Deposit it, thanks!