Information card for entry 4340001

Structure parameters

• Formula: C68 H150 Bi2 Cl6 Mo8 N6 O26
• Calculated formula: C68 H150 Bi2 Cl6 Mo8 N6 O26
• SMILES: C(C[N+](CCCC)(CCCC)CCCC)CC.C(C[N+](CCCC)(CCCC)CCCC)CC.O=[Mo]1234O[Mo]567([O]8[Mo]9%10(=O)([O]%11%126[Mo]6%13%14(=O)=[O][Bi](Cl)(Cl)(Cl)[O]=[Mo]%11(=O)(O[Mo]%11%15%12([O]37([Mo](=O)(O1)([O]56)([O]%13%11)=O)[Mo]8(=O)(=[O][Bi]([O]=2)(Cl)(Cl)Cl)([O]%10%15)O4)=O)(O9)O%14)=O)=O.C(#N)C.C(C[N+](CCCC)(CCCC)CCCC)CC.C(C[N+](CCCC)(CCCC)CCCC)CC.C(#N)C
• Title of publication: Polyoxomolybdate-Supported Bismuth Trihalides [Mo8O26(BiX3)2](4-) (X = Cl, Br, I): Syntheses and Study of Polymorphism.
• Authors of publication: Adonin, Sergey A.; Peresypkina, Eugenia V.; Sokolov, Maxim N.; Korolkov, Ilya V.; Fedin, Vladimir P.
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 13
• Pages of publication: 6886 - 6892
• a: 16.1078 ± 0.0003 Å
• b: 16.885 ± 0.0003 Å
• c: 19.3604 ± 0.0003 Å
• α: 90°
• β: 102.184 ± 0.002°
• γ: 90°
• Cell volume: 5147.04 ± 0.16 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0348
• Residual factor for significantly intense reflections: 0.0304
• Weighted residual factors for significantly intense reflections: 0.0778
• Weighted residual factors for all reflections included in the refinement: 0.0798
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No