Information card for entry 4509310

Structure parameters

• Formula: C64 H48 Br4 Mo8 N8 O26
• Calculated formula: C64 H48 Br4 Mo8 N8 O26
• SMILES: c1cc(cc[nH+]1)c1ccc(cn1)c1ccc(Br)cc1.[nH+]1ccc(cc1)c1ncc(cc1)c1ccc(Br)cc1.O1[Mo]23(=O)([O]4[Mo]56(=O)(O[Mo]78(=O)(O[Mo]9%104([O]4%112[Mo]21(=O)(O[Mo]1%11([O]589[Mo]5(O7)(=O)([O]%10[Mo]4(=O)(O2)(=O)[O]15)=O)([O]36)=O)=O)=O)=O)=O)=O.c1cc(cc[nH+]1)c1ccc(cn1)c1ccc(Br)cc1.[nH+]1ccc(cc1)c1ncc(cc1)c1ccc(Br)cc1
• 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: 11.0837 ± 0.0011 Å
• b: 11.4055 ± 0.0011 Å
• c: 16.9747 ± 0.0016 Å
• α: 89.153 ± 0.002°
• β: 73.226 ± 0.002°
• γ: 62.907 ± 0.001°
• Cell volume: 1811.9 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0665
• Residual factor for significantly intense reflections: 0.0595
• Weighted residual factors for significantly intense reflections: 0.1649
• Weighted residual factors for all reflections included in the refinement: 0.1716
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No