Information card for entry 4311967

Structure parameters

• Formula: C56 H80 O4 S2 V
• Calculated formula: C56 H80 O4 S2 V
• SMILES: c12cc(C(C)(C)C)cc(c2O[V]234(Oc5c([S]12)cc(cc5C(C)(C)C)C(C)(C)C)Oc1c(cc(cc1C(C)(C)C)C(C)(C)C)[S]4c1c(O3)c(cc(c1)C(C)(C)C)C(C)(C)C)C(C)(C)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: 19.686 ± 0.0012 Å
• b: 15.448 ± 0.0012 Å
• c: 18.1817 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5529.2 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for all reflections: 0.0826
• Residual factor for significantly intense reflections: 0.0506
• Weighted residual factors for all reflections: 0.1483
• Weighted residual factors for significantly intense reflections: 0.1207
• Goodness-of-fit parameter for all reflections: 1.024
• Goodness-of-fit parameter for significantly intense reflections: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No