Crystallography Open Database

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2107458 CIF
Paper
C15 H16 N2 O3C m c e19.638; 4.8378; 28.856
90; 90; 90
2741.5Sovago, Ioana; Gutmann, Matthias J.; Senn, Hans Martin; Thomas, Lynne H.; Wilson, Chick C.; Farrugia, Louis J.
Electron density, disorder and polymorphism: high-resolution diffraction studies of the highly polymorphic neuralgic drug carbamazepine
Acta Crystallographica Section B, 2016, 72, 39-50
2107459 CIF
Paper
C15 H16 N2 O3C m c e19.705; 4.847; 28.891
90; 90; 90
2759.4Sovago, Ioana; Gutmann, Matthias J.; Senn, Hans Martin; Thomas, Lynne H.; Wilson, Chick C.; Farrugia, Louis J.
Electron density, disorder and polymorphism: high-resolution diffraction studies of the highly polymorphic neuralgic drug carbamazepine
Acta Crystallographica Section B, 2016, 72, 39-50
2205693 CIF
Paper
As4 Fe3 K3 O16C m c e10.898; 21.521; 6.623
90; 90; 90
1553.3Ouerfelli, Najoua; Zid, Mohamed Faouzi; Jouini, Tahar
Composé à charpente bidimensionnelle K~3~Fe~3~(AsO~4~)~4~
Acta Crystallographica, Section E, 2005, 61, i67-i69
2210884 CIF
HKL
Paper
C12 H30 Cl2 N6 O8 ZnC m c e8.833; 17.012; 13.868
90; 90; 90
2083.9Bortoluzzi, Adailton J.; Neves, Ademir; Terra, Geovana G.
<i>trans</i>-Bis(6-amino-6-methylperhydro-1,4-diazepine)zinc(II) bis(perchlorate)
Acta Crystallographica Section E, 2006, 62, m2965-m2966
2239136 CIF
HKL
Al3 As4 K1.33 Na1.67 O16C m c e10.493; 20.395; 6.335
90; 90; 90
1355.7Bouhassine, Mohamad Alem; Boughzala, Habib
The aluminoarsenate Na~1.67~K~1.33~Al~3~(AsO~4~)~4~
Acta Crystallographica Section E, 2014, 70, i6
2241207 CIF
HKL
C22 H44 Cu2 I2 N4C m c e18.718; 8.4175; 17.074
90; 90; 90
2690.2Barth, Eva Rebecca; Golz, Christopher; Strohmann, Carsten
Crystal structure of di-μ-iodido-bis{[bis(piperidin-1-yl)methane-κ^2^<i>N</i>,<i>N</i>']copper(I)}
Acta Crystallographica Section E, 2015, 71, m193-m194
2241323 CIF
HKL
C16 H20 Cl4 Co N2 O2C m c e19.4605; 15.5108; 13.7374
90; 90; 90
4146.6Thairiyaraja, Manickam; Elangovan, Arumugam; Shanmugam, Ramasamy; Selvaraju, Kuthambalam; Thamotharan, Subbiah
Crystal structure of bis(4-acetylanilinium) tetrachloridocobaltate(II)
Acta Crystallographica Section E, 2015, 71, m221-m222
2241362 CIF
HKL
C16 H20 Cl4 Hg N2 O2C m c e19.9231; 15.3515; 13.7587
90; 90; 90
4208.1Thairiyaraja, Manickam; Elangovan, Arumugam; Arivazhagan, Ganesh; Selvaraju, Kuthambalam; Thamotharan, Subbiah
Crystal structure of bis(4-acetylanilinium) tetrachloridomercurate(II)
Acta Crystallographica Section E, 2015, 71, m236-m237
2243601 CIF
HKL
Paper
C8 H24 O9 SrC m c e6.8801; 19.752; 23.2734
90; 90; 90
3162.8Samolová, Erika; Fábry, Jan
Crystal structures of <i>catena</i>-poly[[μ-aqua-diaqua(μ~3~-2-methylpropanoato-κ^4^<i>O</i>:<i>O</i>,<i>O</i>':<i>O</i>')calcium] 2-methylpropanoate dihydrate], <i>catena</i>-poly[[μ-aqua-diaqua(μ~3~-2-methylpropanoato-κ^4^<i>O</i>:<i>O</i>,<i>O</i>':<i>O</i>')strontium] 2-methylpropanoate dihydrate] and <i>catena</i>-poly[[μ-aqua-diaqua(μ~3~-2-methylpropanoato-κ^4^<i>O</i>:<i>O</i>,<i>O</i>':<i>O</i>')(calcium/strontium)] 2-methylpropanoate dihydrate]
Acta Crystallographica Section E, 2020, 76, 1684-1688
2300670 CIF
HKL
C42 H28C m c e26.7958; 7.1586; 14.1598
90; 90; 90
2716.1Krause, Lennard; Tolborg, Kasper; Grønbech, Thomas Bjørn Egede; Sugimoto, Kunihisa; Iversen, Bo Brummerstedt; Overgaard, Jacob
Accurate high-resolution single-crystal diffraction data from a Pilatus3 X CdTe detector
Journal of Applied Crystallography, 2020, 53, 635
2311296 CIFH14.5 K5.5 Mo6 O30 PtC m c e16.8552; 22.7112; 15.5503
90; 90; 90
5952.7Joo, Hea-Chung; Park, Ki-Min; Lee, Uk
Crystal structure of undeca-potassium bis-[α-hemi-penta-hydrogen hexa-molybdoplatinate(IV)] dodeca-hydrate.
Acta crystallographica. Section E, Crystallographic communications, 2015, 71, 986-988
2311604 CIF
Paper
C12 H40 Cl10 N4 Ni3C m c e6.9132; 23.9825; 17.3695
90; 90; 90
2879.79Talley, Allison; Kelley, Annette F.; Bond, Marcus R.
Poly[tetrakis(n-propylammonium) [octa-μ-chlorido-dichloridotrinickelate(II)]]: a hybrid organic-inorganic layer compound in the Cs4Mg3F10 structure type.
Acta crystallographica. Section C, Crystal structure communications, 2011, 67, m395-9
2311605 CIF
Paper
C12 H40 Cl10 N4 Ni3C m c e6.9786; 24.0608; 17.4131
90; 90; 90
2923.85Talley, Allison; Kelley, Annette F.; Bond, Marcus R.
Poly[tetrakis(n-propylammonium) [octa-μ-chlorido-dichloridotrinickelate(II)]]: a hybrid organic-inorganic layer compound in the Cs4Mg3F10 structure type.
Acta crystallographica. Section C, Crystal structure communications, 2011, 67, m395-9
2312005 CIF
Paper
C42 H28C m c e26.7972; 7.1617; 14.194
90; 90; 90
2724.02Jørgensen, Mads R. V.; Hathwar, Venkatesha R.; Sist, Mattia; Wang, Xiaoping; Hoffmann, Christina M.; Briseno, Alejandro L.; Overgaard, Jacob; Iversen, Bo B.
Accurate atomic displacement parameters from time-of-flight neutron-diffraction data at TOPAZ
Acta Crystallographica Section A Foundations and Advances, 2014, 70, 679
2312006 CIF
Paper
C42 H28C m c e26.8106; 7.1602; 14.2029
90; 90; 90
2726.52Jørgensen, Mads R. V.; Hathwar, Venkatesha R.; Sist, Mattia; Wang, Xiaoping; Hoffmann, Christina M.; Briseno, Alejandro L.; Overgaard, Jacob; Iversen, Bo B.
Accurate atomic displacement parameters from time-of-flight neutron-diffraction data at TOPAZ
Acta Crystallographica Section A Foundations and Advances, 2014, 70, 679
2312007 CIF
Paper
C42 H28C m c e26.8106; 7.1602; 14.2029
90; 90; 90
2726.52Jørgensen, Mads R. V.; Hathwar, Venkatesha R.; Sist, Mattia; Wang, Xiaoping; Hoffmann, Christina M.; Briseno, Alejandro L.; Overgaard, Jacob; Iversen, Bo B.
Accurate atomic displacement parameters from time-of-flight neutron-diffraction data at TOPAZ
Acta Crystallographica Section A Foundations and Advances, 2014, 70, 679
2312008 CIF
Paper
C42 H28C m c e26.8106; 7.1602; 14.2029
90; 90; 90
2726.52Jørgensen, Mads R. V.; Hathwar, Venkatesha R.; Sist, Mattia; Wang, Xiaoping; Hoffmann, Christina M.; Briseno, Alejandro L.; Overgaard, Jacob; Iversen, Bo B.
Accurate atomic displacement parameters from time-of-flight neutron-diffraction data at TOPAZ
Acta Crystallographica Section A Foundations and Advances, 2014, 70, 679
2312009 CIF
Paper
C42 H28C m c e26.8106; 7.1602; 14.2029
90; 90; 90
2726.52Jørgensen, Mads R. V.; Hathwar, Venkatesha R.; Sist, Mattia; Wang, Xiaoping; Hoffmann, Christina M.; Briseno, Alejandro L.; Overgaard, Jacob; Iversen, Bo B.
Accurate atomic displacement parameters from time-of-flight neutron-diffraction data at TOPAZ
Acta Crystallographica Section A Foundations and Advances, 2014, 70, 679
3500052 CIFF10 Ga2 H2 O Sr2C m c e7.79236; 19.6501; 10.6869
90; 90; 90
1636.39Armel Le Bail
Sr2Ga2F10.H2O isostructural with Sr2Fe2F10.H2O
Personal communication to COD, 2016
3500053 CIFCr2 F10 H2 O Sr2C m c e7.773; 19.7953; 10.7228
90; 90; 90
1649.91Armel Le Bail
Sr2Cr2F10.H2O isostructural with Sr2Fe2F10.H2O
Personal communication to COD, 2016
4024348 CIFC8 H14 B NC m c e6.9875; 15.011; 16.556
90; 90; 90
1736.5Piotr Kaszynski; Serhii Pakhomov; Mikhail E. Gurskii; Sergey Yu. Erdyakov; Zoya A. Starikova; Konstantin A. Lyssenko; Mikhail Yu. Antipin; Victor G. Young; Yurii N. Bubnov
1-Pyridine- and 1-Quinuclidine-1-boraadamantane as Models for Derivatives of 1-Borabicyclo[2.2.2]octane. Experimental and Theoretical Evaluation of the B-N Fragment as a Polar Isosteric Substitution for the C-C Group in Liquid Crystal Compounds
Journal of Organic Chemistry, 2009, 74, 1709-1720
4029484 CIFC16 H24 Ag F6 PC m c e10.839; 15.667; 21.444
90; 90; 90
3641.5Bera, Milan; Roy, Sujit
Silver(I)-catalyzed dual activation of propargylic alcohol and aziridine/azetidine: triggering ring-opening and endo-selective ring-closing in a cascade.
The Journal of organic chemistry, 2009, 74, 8814-8817
4077799 CIFC24 H42 Si2 TiC m c e14.087; 11.5738; 16.137
90; 90; 90
2631Horáček, Michal; Kupfer, Volkmar; Thewalt, Ulf; Štěpnička, Petr; Polášek, Miroslav; Mach, Karel
Bis[η5-tetramethyl(trimethylsilyl)cyclopentadienyl]titanium(II) and Its π-Complexes with Bis(trimethylsilyl)acetylene and Ethylene
Organometallics, 1999, 18, 3572
4083477 CIFC18 H20 N4 SiC m c e19.2611; 12.5501; 14.35
90; 90; 90
3468.8Zhao, Shu-Bin; Wang, Rui-Yao; Wang, Suning
Reactivity of SiMe3- and SnR3-Functionalized Bis(7-azaindol-1-yl)methane with [PtR2(μ-SMe2)]n(R = Me, Ph) and the Resulting Pt(II) and Pt(IV) Complexes
Organometallics, 2009, 28, 2572
4088774 CIFC8 H22 Mn N2C m c e10.9462; 11.8486; 17.7478
90; 90; 90
2301.8Stalzer, Madelyn M.; Telser, Joshua; Krzystek, Jurek; Motta, Alessandro; Delferro, Massimiliano; Marks, Tobin J.
A Neutrally Charged Trimethylmanganese(III) Complex: Synthesis, Characterization, and Disproportionation Chemistry
Organometallics, 2016, 35, 2683
4089492 CIFC80 H88 Cl8 N16 Ni4 O8 S4C m c e17.979; 31.232; 15.858
90; 90; 90
8905Liu, Qing-Xiang; Yao, Zhao-Quan; Zhao, Xiao-Jun; Zhao, Zhi-Xiang; Wang, Xiu-Guang
NHC Metal (Silver, Mercury, and Nickel) Complexes Based on Quinoxaline‒Dibenzimidazolium Salts: Synthesis, Structural Studies, and Fluorescent Chemosensors for Cu2+by Charge Transfer
Organometallics, 2013, 32, 3493
4103088 CIFK10 O134 P12 U20C m c e29.819; 27.014; 26.777
90; 90; 90
21570Jie Ling; Jie Qiu; Ginger E. Sigmon; Matthew Ward; Jennifer E. S. Szymanowski; Peter C. Burns
Uranium Pyrophosphate/Methylenediphosphonate Polyoxometalate Cage Clusters
Journal of the American Chemical Society, 2010, 132, 13395-13402
4108267 CIFC436 H556 Cu24 N28 O168C m c e44.289; 39.49; 37.176
90; 90; 90
65020Hiroyasu Furukawa; Jaheon Kim; Nathan W. Ockwig; Michael O'Keeffe; Omar M. Yaghi
Control of Vertex Geometry, Structure Dimensionality, Functionality, and Pore Metrics in the Reticular Synthesis of Crystalline Metal-Organic Frameworks and Polyhedra
Journal of the American Chemical Society, 2008, 130, 11650-11661
4122974 CIFC168 H104 Cu8 N24 O56C m c e23.524; 31.791; 48.797
90; 90; 90
36493Park, Jinhee; Chen, Ying-Pin; Perry, Zachary; Li, Jian-Rong; Zhou, Hong-Cai
Preparation of Core-Shell Coordination Molecular Assemblies via the Enrichment of Structure-Directing "Codes" of Bridging Ligands and Metathesis of Metal Units.
Journal of the American Chemical Society, 2014, 141120112955009
4123606 CIFC42 H36 N2 O6C m c e26.038; 17.781; 15.709
90; 90; 90
7273Tanioka, Masaru; Kamino, Shinichiro; Muranaka, Atsuya; Ooyama, Yousuke; Ota, Hiromi; Shirasaki, Yoshinao; Horigome, Jun; Ueda, Masashi; Uchiyama, Masanobu; Sawada, Daisuke; Enomoto, Shuichi
Reversible near-infrared/blue mechanofluorochromism of aminobenzopyranoxanthene.
Journal of the American Chemical Society, 2015, 137, 6436-6439
4123610 CIFC42.1 H36.1 Cl0.3 N2 O6C m c e26.2108; 17.8309; 15.8034
90; 90; 90
7385.91Tanioka, Masaru; Kamino, Shinichiro; Muranaka, Atsuya; Ooyama, Yousuke; Ota, Hiromi; Shirasaki, Yoshinao; Horigome, Jun; Ueda, Masashi; Uchiyama, Masanobu; Sawada, Daisuke; Enomoto, Shuichi
Reversible near-infrared/blue mechanofluorochromism of aminobenzopyranoxanthene.
Journal of the American Chemical Society, 2015, 137, 6436-6439
4128537 CIFC8 H24 Br7 Cs N2 Pb2C m c e39.75; 8.2718; 8.2733
90; 90; 90
2720.3Wu, Zhenyue; Liu, Xitao; Ji, Chengmin; Li, Lina; Wang, Sasa; Peng, Yu; Tao, Kewen; Sun, Zhihua; Hong, Maochun; Luo, Junhua
Discovery of an Above-Room-Temperature Antiferroelectric in Two-Dimensional Hybrid Perovskite.
Journal of the American Chemical Society, 2019, 141, 3812-3816
4128901 CIFC32 H161 Mo4 N16 O117 P3 W26C m c e21.7592; 26.906; 25.728
90; 90; 90
15063Zheng, Qi; Kupper, Manuel; Xuan, Weimin; Oki, Hirofumi; Tsunashima, Ryo; Long, De-Liang; Cronin, Leroy
Anisotropic Polyoxometalate Cages Assembled via Layers of Heteroanion Templates.
Journal of the American Chemical Society, 2019, 141, 13479-13486
4129268 CIFC46 H104 Fe2 N2 P8 S2C m c e18.9951; 15.3883; 20.0151
90; 90; 90
5850.5Lissel, 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
4130177 CIFC106 H70 N26 O24 S3 Zn9.5C m c e26.0154; 70.791; 43.7088
90; 90; 90
80497Qin, Jun-Sheng; Du, Dong-Ying; Li, Mian; Lian, Xi-Zhen; Dong, Long-Zhang; Bosch, Mathieu; Su, Zhong-Min; Zhang, Qiang; Li, Shun-Li; Lan, Ya-Qian; Yuan, Shuai; Zhou, Hong-Cai
Derivation and Decoration of Nets with Trigonal-Prismatic Nodes: A Unique Route to Reticular Synthesis of Metal-Organic Frameworks.
Journal of the American Chemical Society, 2016, 138, 5299-5307
4130434 CIFC43 H39 As2 B2 Cl F14 N3 O RhC m c e26.977; 14.654; 23.39
90; 90; 90
9247Dube, Jonathan W.; Zheng, Yiying; Thiel, Walter; Alcarazo, Manuel
α-Cationic Arsines: Synthesis, Structure, Reactivity, and Applications.
Journal of the American Chemical Society, 2016, 138, 6869-6877
4133136 CIFC32 H22 N2 O8 S4 Zn2C m c e16.408; 9.176; 22.573
90; 90; 90
3398.6Zhu, Ai-Xin; Yang, Qing-Yuan; Kumar, Amrit; Crowley, Clare; Mukherjee, Soumya; Chen, Kai-Jie; Wang, Shi-Qiang; O Nolan, Daniel; Shivanna, Mohana; Zaworotko, Michael J.
Coordination Network That Reversibly Switches between Two Nonporous Polymorphs and a High Surface Area Porous Phase.
Journal of the American Chemical Society, 2018, 140, 15572-15576
4133881 CIFC18 H26 Co F6 PC m c e13.171; 11.3315; 12.6496
90; 90; 90
1887.92Zhu, Tianyu; Sha, Ye; Adabi Firouzjaie, Horie; Peng, Xiong; Cha, Yujin; Dissanayake, D. M. M. Mevan; Smith, Mark D.; Vannucci, Aaron K.; Mustain, William Earl; Tang, Chuanbing
Rational Synthesis of Metallo-Cations Toward Redox- and Alkaline-Stable Metallo-Polyelectrolytes.
Journal of the American Chemical Society, 2019
4134109 CIFC10 H36 Br10 N4 Sn3C m c e8.3285; 51.1418; 8.3709
90; 90; 90
3565.5Li, Lina; Liu, Xitao; He, Chao; Wang, Sasa; Ji, Chengmin; Zhang, Xinyuan; Sun, Zhihua; Zhao, Sangen; Hong, Maochun; Luo, Junhua
A Potential Sn-Based Hybrid Perovskite Ferroelectric Semiconductor.
Journal of the American Chemical Society, 2020, 142, 1159-1163
4134610 CIFC24 H15 N3 O6C m c e30.91; 27.384; 20.633
90; 90; 90
17464.6Li, Yu-Lin; Alexandrov, Eugeny V.; Yin, Qi; Li, Lan; Fang, Zhi-Bin; Yuan, Wenbing; Proserpio, Davide M.; Liu, Tian-Fu
Record Complexity in the Polycatenation of Three Porous Hydrogen-bonded Organic Frameworks with Stepwise Adsorption Behaviors.
Journal of the American Chemical Society, 2020
4134823 CIFC84 H154 O24 Si14 UC m c e18.9919; 25.2308; 21.8579
90; 90; 90
10473.9Assefa, Mikiyas K.; Wu, Guang; Hayton, Trevor W.
Uranyl oxo silylation promoted by silsesquioxane coordination.
Journal of the American Chemical Society, 2020
4134995 CIFC6 H12 F2 I NC m c e10.3925; 8.0781; 23.3552
90; 90; 90
1960.7Chen, Xiao-Gang; Song, Xian-Jiang; Zhang, Zhi-Xu; Zhang, Han-Yue; Pan, Qiang; Yao, Jie; You, Yu-Meng; Xiong, Ren-Gen
Confinement-Driven Ferroelectricity in a Two-Dimensional Hybrid Lead Iodide Perovskite.
Journal of the American Chemical Society, 2020, 142, 10212-10218
4305049 CIFBa21 Cd4 Sb18C m c e18.191; 19.103; 37.062
90; 90; 90
12879Sheng-Qing Xia; Svilen Bobev
Zintl Phase Variations Through Cation Selection. Synthesis and Structure of A21Cd4Pn18 (A = Eu, Sr, Ba; Pn = Sb, Bi)
Inorganic Chemistry, 2008, 47, 1919-1921
4305774 CIFC14 H24 N6 Na2C m c e13.2652; 15.2401; 8.3637
90; 90; 90
1690.83Mark S. Denning; Mark Irwin; Jose M. Goicoechea
Synthesis and Characterization of the 4,4'-Bipyridyl Dianion and Radical Monoanion. A Structural Study
Inorganic Chemistry, 2008, 47, 6118-6120
4310026 CIFC14 H18 Cu N16C m c e6.818; 16.535; 15.868
90; 90; 90
1788.9Shuichi Suzuki; Yasushi Morita; Kozo Fukui; Kazunobu Sato; Daisuke Shiomi; Takeji Takui; Kazuhiro Nakasuji
Hexaazaphenalenyl Anion Revisited: A Highly Symmetric Planar π System with Multiple-Networking Ability for Self-Assembled Metal Complexation
Inorganic Chemistry, 2005, 44, 8197-8199
4315443 CIFC20 H30 FeC m c e15.0905; 11.4741; 9.9484
90; 90; 90
1722.6Anna M. Makal; Damian Plażuk; Janusz Zakrzewski; Bogusław Misterkiewicz; Krzysztof Woźniak
Experimental Charge Density Analysis of Symmetrically Substituted Ferrocene Derivatives
Inorganic Chemistry, 2010, 49, 4046-4059
4319111 CIFC Cl F4 IC m c e6.898; 7.31; 20.127
90; 90; 90
1014.9Rolf Minkwitz; Michael Berkei
Crystal Structure of CF3I(Cl)F
Inorganic Chemistry, 2001, 40, 36-38
4320880 CIFC40 H80 Cl4 N6 Re6 S8C m c e19.56; 16.257; 19.05
90; 90; 90
6058Takashi Yoshimura; Keisuke Umakoshi; Yoichi Sasaki; Shoji Ishizaka; Haeng-Boo Kim; Noboru Kitamura
Emission and Metal- and Ligand-Centered-Redox Characteristics of the Hexarhenium(III) Clusters trans- and cis-[Re6(μ3-S)8Cl4(L)2]2-, Where L Is a Pyridine Derivative or Pyrazine
Inorganic Chemistry, 2000, 39, 1765-1772
4322347 CIFC Cl2 F3 IC m c e6.99; 7.985; 21.177
90; 90; 90
1182Rolf Minkwitz; Michael Berkei
A New Method for Preparation and Crystal Structure of (Trifluoromethyl)iodine Dichloride
Inorganic Chemistry, 1999, 38, 5041-5044
4333131 CIFC14 H8 N2 O6 Re2C m c e15.577; 16.197; 12.805
90; 90; 90
3230.7Panigati, Monica; Donghi, Daniela; D'Alfonso, Giuseppe; Mercandelli, Pierluigi; Sironi, Angelo; D'Alfonso, Laura
Luminescent Hydrido-Carbonyl Clusters of Rhenium Containing Bridging 1,2-Diazine Ligands
Inorganic Chemistry, 2006, 45, 10909-10921

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