Information card for entry 4337675

Structure parameters

• Formula: C76 H104 Cl8 N8 O20 V8
• Calculated formula: C76 H104 Cl8 N8 O20 V8
• SMILES: c1cc(cc2c3cc(cc[n]3[V]34([n]12)(=O)O[V]12(=O)[O]5[V]6(=O)(O[V]75([n]5ccc(cc5c5cc(cc[n]75)C(C)(C)C)C(C)(C)C)(=O)O[V]57([O]([V]8(=O)(O[V]9([n]%10ccc(cc%10c%10cc(cc[n]9%10)C(C)(C)C)C(C)(C)C)(=O)([O]78)O6)O3)[V]3(O1)([n]1ccc(cc1c1cc(cc[n]31)C(C)(C)C)C(C)(C)C)(=O)O5)=O)[O]42)C(C)(C)C)C(C)(C)C.C(Cl)Cl.C(Cl)Cl.C(Cl)Cl.C(Cl)Cl
• Title of publication: A Novel Octanuclear Vanadium(V) Oxide Cluster Complex Having an Unprecedented Neutral V8O20 Core Functionalized with 4,4'-Di-tert-butyl-2,2'-bipyridine.
• Authors of publication: Kodama, Shintaro; Taya, Nobuto; Ishii, Youichi
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 6
• Pages of publication: 2754 - 2756
• a: 21.6694 ± 0.0005 Å
• b: 21.6694 ± 0.0005 Å
• c: 23.9946 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 11267 ± 0.5 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 6
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for all reflections included in the refinement: 0.1325
• Goodness-of-fit parameter for all reflections included in the refinement: 1.155
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No