Information card for entry 4509308

Structure parameters

• Formula: C36 H36 Br Cl2 Mo12 N6 O41 P
• Calculated formula: C36 H28 Br Cl2 Mo12 N6 O41 P
• SMILES: [Mo]1234([O]56[Mo]78(=O)(O[Mo]9%10%11([O]%12%13[Mo]%14(=O)(O1)(O%11)O[Mo]1%12(O9)(=O)O[Mo]9%11%12([O]%15%16[Mo]%17(=O)(O[Mo]5(O[Mo]5%18([O]%19([Mo](=O)(O[Mo]%19(=O)(O%18)(O3)O%14)(O5)(O%11)O1)=P6%13%16)(=O)O%17)(O8)(O4)=O)(O9)O[Mo]%15(=O)(O%10)(O7)O%12)=O)=O)O2)=O.c1cc(cc[nH+]1)c1ccc(cn1)Cl.c1cc(cc[nH+]1)c1ccc(cn1)Cl.c1cc(cc[nH+]1)c1ccc(cn1)c1ccc(cc1)Br.O
• Title of publication: Self-Process-Programmed Structural Diversity in Supramolecular Assembly Based on Polyoxometalate Anion and Halogensubstituted Bipyridine Cation
• Authors of publication: Han, Zhangang; Gao, Yuanzhe; Zhai, Xueliang; Peng, Jun; Tian, Aixiang; Zhao, Yulong; Hu, Changwen
• Journal of publication: Crystal Growth & Design
• Year of publication: 2009
• Journal volume: 9
• Journal issue: 2
• Pages of publication: 1225
• a: 20.106 ± 0.003 Å
• b: 15.735 ± 0.002 Å
• c: 19.951 ± 0.003 Å
• α: 90°
• β: 100.513 ± 0.002°
• γ: 90°
• Cell volume: 6205.9 ± 1.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0462
• Residual factor for significantly intense reflections: 0.0312
• Weighted residual factors for significantly intense reflections: 0.07
• Weighted residual factors for all reflections included in the refinement: 0.0764
• Goodness-of-fit parameter for all reflections included in the refinement: 0.991
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No