Information card for entry 4348549

Structure parameters

• Formula: C50 H72.5 Cl3 N7.5 O53 S6 V15
• Calculated formula: C36 H12 Cl3 O51 S6 V15
• SMILES: c12C3O[V]45(=O)[O]=C6c7ccc(s7)C7O[V]89([O]%10[V]%11%12(=O)[O]=C%13c%14ccc(C%15=[O][V]%16%17(Cl)(=O)[O]%18[V]%19%20([O]%21[V](=O)([O]=C(c(cc1)s2)O[V]1%21(=O)[O]=C(c2ccc(C(=[O]8)O%11)s2)O[V]%18(=O)(O%15)[O]%201)([O]=C(c1ccc(C2=[O][V]8%11(Cl)([O]%15[V](=O)([O]=3)(O2)[O]5[V]2%15(=O)[O]4[V](=O)(O6)([O]=C(c3sc(C4=[O][V]5(=O)(O%13)[O]6[V](=O)(O4)([O]=7)[O]9[V]%106(=O)[O]%125)cc3)O8)[O]%112)=O)s1)O%16)[O]%17%19)=O)s%14)=O.[Cl-]
• Title of publication: Ligand-Directed Assembly of Polyoxovanadate-Based Metal-Organic Polyhedra.
• Authors of publication: Zhang, Yuteng; Wang, Xinlong; Li, Shuangbao; Song, Baiqiao; Shao, Kuizhan; Su, Zhongmin
• Journal of publication: Inorganic chemistry
• Year of publication: 2016
• Journal volume: 55
• Journal issue: 17
• Pages of publication: 8770 - 8775
• a: 23.209 ± 0.005 Å
• b: 33.798 ± 0.005 Å
• c: 14.531 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 11398 ± 5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 63
• Hermann-Mauguin space group symbol: C m c m
• Hall space group symbol: -C 2c 2
• Residual factor for all reflections: 0.0525
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.1153
• Weighted residual factors for all reflections included in the refinement: 0.1229
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No