Crystallography Open Database

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2100756 CIF
Paper
Ba H2 I2 O7I 1 2/c 19.048; 7.987; 9.911
90; 92.13; 90
715.7Kellersohn, 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 O7I 1 2/c 19.022; 7.937; 9.867
90; 92.18; 90
706Kellersohn, 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 PbI 1 2/c 18.811; 7.744; 9.131
90; 93.13; 90
622.1Kellersohn, 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 PbI 1 2/c 18.811; 7.744; 9.131
90; 93.13; 90
622.1Kellersohn, 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 PbI 1 2/c 18.755; 7.697; 9.13
90; 93.45; 90
614.13Kellersohn, 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 OI 1 2/c 115.57; 10.39; 17.383
90; 99.38; 90
2774.5Prout, 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 OI 1 2/c 123.78; 9.162; 28.144
90; 111.47; 90
5706.3Prout, 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 S2I 1 2/c 116.304; 20.321; 15.939
90; 102.25; 90
5161Caira, 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 OI 1 2/c 124.62; 6.091; 7.476
90; 100.14; 90
1103.6Zúñiga, 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 O3I 1 2/c 122.876; 6.224; 11.793
90; 95.56; 90
1671.2Kálmán, 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 Zn2I 1 2/c 120.5802; 8.436; 9.618
90; 106.564; 90
1600.53Weil, 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 OI 1 2/c 124.527; 6.064; 7.457
90; 100.1; 90
1091.9Mitkevich, 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 CIFGa2 O8 Si2 SrI 1 2/c 18.481; 13.142; 14.444
90; 115.48; 90
1453.3Calleri, 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 CIFBa Ga2 O8 Si2I 1 2/c 18.727; 13.24; 14.608
90; 115; 90
1529.75Calleri, 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 CIFAl2 Ba Ge2 O8I 1 2/c 18.799; 13.371; 14.727
90; 114.93; 90
1571.21Calleri, 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 CIFLi Nd O12 P4I 1 2/c 19.844; 7.008; 13.25
90; 90.1; 90
914.073Koizumi, H.
An efficient laser material, lithium neodymium phosphate Li Nd P4 O12
Acta Crystallographica B (24,1968-38,1982), 1976, 32, 266-268
2106371 CIFBa Ga2 O8 Si2I 1 2/c 18.7262; 13.2117; 14.6001
90; 115.059; 90
1524.78Kroll, 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 CIFBa Ga2 Ge2 O8I 1 2/c 18.8931; 13.5248; 14.9076
90; 114.803; 90
1627.65Kroll, 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 CIFH3 K3 N O11.5 S3I 1 2/c 125.5873; 6.7771; 13.9694
90; 92.08; 90
2420.8Brown, G.M.; Strydom, O.A.W.
Tripotassium hydroxylaminetrisulfonate sesquihydrate, neutron data
Acta Crystallographica B (24,1968-38,1982), 1977, 33, 1591-1594
2107398 CIFCl3 Cs H4 Na2 O2I 1 2/c 113.6235; 5.8322; 10.7053
90; 91.26; 90
850.384Evans, 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 O6I 1 2/c 112.2304; 16.4299; 17.8325
90; 93.999; 90
3574.61Stomberg, 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 O3I 1 2/c 118.266; 7.36; 14.821
90; 92.855; 90
1990De, 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 N2I 1 2/c 115.2354; 8.3683; 12.8372
90; 99.205; 90
1615.59Mehmood, 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 Si2I 1 2/c 112.9641; 16.8966; 13.1085
90; 101.198; 90
2816.7Böhme, Uwe; Schwarzer, Anke; Günther, Betty
Formation of a macrocycle from dichlorodimethylsilane and a pyridoxalimine Schiff base ligand
Acta Crystallographica Section E, 2021, 77
2300259 CIFCa H4 O6 SI 1 2/c 15.68021; 15.2139; 6.53032
90; 118.484; 90
496.03Henry, 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 CIFH20 Na4 O17 P2I 1 2/c 117.93; 6.96; 14.85
90; 118.52; 90
1628.29Cruickshank, 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 CIFO7 P2 Zn2I 1 2/c 120.1131; 8.2769; 9.109
90; 106.338; 90
1455.2Stöger, 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 CIFBa Cl2 H2 O7I 1 2/c 18.86; 7.8; 9.35
90; 93.5; 90
644.955Kartha, G.
Structure of barium chlorate monohydrate, Ba (Cl O3)2 H2 O
Acta Crystallographica (1,1948-23,1967), 1952, 5, 845-846
2310920 CIFAl1.77 Ba0.8 K0.2 O8 Si2.23I 1 2/c 18.627; 13.045; 14.408
90; 115.22; 90
1466.9Newnham, R.E.; Megaw, H.D.
The crystal structure of celsian (barium felspar)
Acta Crystallographica (1,1948-23,1967), 1960, 13, 303-312
3000009 CIFC5 H10 N3 O4 PI 1 2/c 116.0725; 7.7301; 14.6189
90; 96.8695; 90
1803.24Armel Le Bail; Lubomir Smrcok
Ab initio structure determination of 3,4-diaminopyridin-1-ium dihydrogen phosphate
Powder Diffraction, 2011, 26, 321
4034204 CIFC40 H0 F5 N2 O P SI 1 2/c 122.3941; 13.4906; 22.8107
90; 113.221; 90
6333.1Kumar, 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 CIFC14 H11 N3 OI 1 2/c 114.466; 7.833; 20.727
90; 98.549; 90
2322.5Castillo, 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 CIFC12 H13 Br2 N O4I 1 2/c 112.5491; 8.3129; 26.875
90; 102.001; 90
2742.3Liu, 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 CIFC24 H18 N4 O4I 1 2/c 17.8057; 9.6433; 26.0047
90; 91.031; 90
1957.13Galenko, 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 CIFC30 H44 Cl2 N4 O10I 1 2/c 116.6444; 9.93793; 21.1486
90; 93.1009; 90
3493.09Ruiz-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 CIFC29 H27 Cl3 F2 Ir N5I 1 2/c 121.13; 13.37; 21.589
90; 110.524; 90
5712Müller, 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 CIFC14 H36 Fe O P2 Si2I 1 2/c 115.508; 9.75868; 15.9993
90; 117.934; 90
2139.19Burcher, 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 CIFC55 H48 F3 N O4 P2 Pd SI 1 2/c 128.679; 15.9767; 22.2674
90; 91.8471; 90
10197.5Yinjun 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 CIFC20 H12 F6 N4I 1 2/c 113.35; 10.0002; 27.9606
90; 98.304; 90
3693.68Wu, 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 CIFC50 H47 N5I 1 2/c 120.739; 12.7534; 32.675
90; 96.259; 90
8590.8Rao, 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 CIFC46 H96 Fe2 N2 P8I 1 2/c 121.0545; 10.0187; 26.9455
90; 107.922; 90
5408Lissel, 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 CIFC38.25 H42.25 N7.75 O16.75 Zn3I 1 2/c 121.7672; 19.633; 29.4028
90; 99.478; 90
12393.9Zhang, 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 CIFC26 H26 F3 N2 O3.5 S TeI 1 2/c 114.3566; 10.5736; 35.4072
90; 92.06; 90
5371.4Aprile, 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 CIFC12 H10 F10 N2 O2I 1 2/c 113.329; 6.542; 17.975
90; 94.41; 90
1562.7Schläfer, 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 CIFC22 H16 Cl2 Hg Mn N6I 1 2/c 116.0707; 9.014; 16.252
90; 90.127; 90
2354.3Draper, 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 CIFC11 H12 Br N3 S2I 1 2/c 123.7103; 4.45641; 25.3321
90; 95.947; 90
2662.26Phukan, 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 CIFO5 Ti3I 1 2/c 19.9695; 5.0739; 7.1817
90; 109.863; 90
341.67Tanaka, 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
4514233 CIFC30 H32 Fe N P SI 1 2/c 115.7631; 9.2957; 35.3175
90; 95.742; 90
5149.07Song, Heng; Ye, Ke; Geng, Peiyu; Han, Xiao; Liao, Rongzhen; Tung, Chen-Ho; Wang, Wenguang
Activation of Epoxides by a Cooperative Iron‒Thiolate Catalyst: Intermediacy of Ferrous Alkoxides in Catalytic Hydroboration
ACS Catalysis, 2017, 7, 7709
4514719 CIFC18 H10 Cl2 N2 SI 1 2/c 118.9763; 13.5616; 24.1428
90; 95.348; 90
6186.1Nguyen, Viet D.; Nguyen, Vu T.; Haug, Graham C.; Dang, Hang T.; Arman, Hadi D.; Ermler, Walter C.; Larionov, Oleg V.
Rapid and Chemodivergent Synthesis of N-Heterocyclic Sulfones and Sulfides: Mechanistic and Computational Details of the Persulfate-Initiated Catalysis
ACS Catalysis, 2019, 9, 4015
4516079 CIFC10 H13 Cl N4 OI 1 2/c 113.8204; 7.1084; 24.264
90; 105.34; 90
2298.8Yunusova, Sevilya N.; Bolotin, Dmitrii S.; Suslonov, Vitalii V.; Vovk, Mikhail A.; Tolstoy, Peter M.; Kukushkin, Vadim Yu
3-Dialkylamino-1,2,4-triazoles via Zn<sup>II</sup>-Catalyzed Acyl Hydrazide-Dialkylcyanamide Coupling.
ACS omega, 2018, 3, 7224-7234

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