Information card for entry 4311972

Structure parameters

• Formula: C64 H94 N4 O8 Se2 V2
• Calculated formula: C64 H94 N4 O8 Se2 V2
• SMILES: c12c(cc(cc1C(C)(C)C)C(C)(C)C)[Se]1[V]3(O2)(Oc2c1cc(cc2C(C)(C)C)C(C)(C)C)([OH][V]12(Oc4c(cc(cc4C(C)(C)C)C(C)(C)C)[Se]2c2c(O1)c(cc(c2)C(C)(C)C)C(C)(C)C)([OH]3)=O)=O.C(#N)C.C(#N)C.C(#N)C.C(#N)C
• Title of publication: Nonoxovanadium(IV) and Oxovanadium(V) Complexes with Mixed O, X, O-Donor Ligands (X = S, Se, P, or PO)
• Authors of publication: Tapan K. Paine; Thomas Weyhermüller; Leonardo D. Slep; Frank Neese; Eckhard Bill; Eberhard Bothe; Karl Wieghardt; Phalguni Chaudhuri
• Journal of publication: Inorganic Chemistry
• Year of publication: 2004
• Journal volume: 43
• Pages of publication: 7324 - 7338
• a: 17.625 ± 0.002 Å
• b: 9.6819 ± 0.0009 Å
• c: 20.108 ± 0.002 Å
• α: 90°
• β: 95.31 ± 0.01°
• γ: 90°
• Cell volume: 3416.6 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0915
• Residual factor for significantly intense reflections: 0.0496
• Weighted residual factors for all reflections: 0.1287
• Weighted residual factors for significantly intense reflections: 0.112
• Goodness-of-fit parameter for all reflections: 1.026
• Goodness-of-fit parameter for significantly intense reflections: 1.117
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No