Information card for entry 1557751

Structure parameters

• Formula: C66 H94 N7 O18 V7
• Calculated formula: C66 H94 N7 O18 V7
• SMILES: [V]1(OC2CCC(CC2)C(C)(C)C)(=O)[O]2[V]34(=O)(O[V]52(=O)O[V]26(=O)(O[V]7([O]1[V]1(O7)(=O)(O[V](O3)(O2)=O)[n]2ccc(cc2c2[n]1ccc(c2)C(C)(C)C)C(C)(C)C)(O5)=O)[n]1ccc(cc1c1[n]6ccc(c1)C(C)(C)C)C(C)(C)C)[n]1ccc(cc1c1[n]4ccc(c1)C(C)(C)C)C(C)(C)C.N#CC
• Title of publication: Tris(4,4'-di-<i>tert</i>-butyl-2,2'-bipyridine)(<i>trans</i>-4-<i>tert</i>-butylcyclohexanolato)deca-μ-oxido-heptaoxidoheptavanadium acetonitrile monosolvate including another unknown solvent molecule
• Authors of publication: Kodama, Shintaro; Kondo, Shota; Nomoto, Akihiro; Ogawa, Akiya
• Journal of publication: IUCrData
• Year of publication: 2020
• Journal volume: 5
• Journal issue: 4
• Pages of publication: x200449
• a: 14.6285 ± 0.0004 Å
• b: 29.9816 ± 0.0007 Å
• c: 20.5191 ± 0.0005 Å
• α: 90°
• β: 94.548 ± 0.007°
• γ: 90°
• Cell volume: 8971 ± 0.4 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 5
• 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: 0.0956
• Residual factor for significantly intense reflections: 0.0738
• Weighted residual factors for significantly intense reflections: 0.1891
• Weighted residual factors for all reflections included in the refinement: 0.2017
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes