Information card for entry 4311969

Structure parameters

• Formula: C68 H90 O4 P2 V
• Calculated formula: C68 H90 O4 P2 V
• SMILES: [V]1234([P](c5c(O1)c(cc(c5)C(C)(C)C)C(C)(C)C)(c1c(O2)c(cc(c1)C(C)(C)C)C(C)(C)C)c1ccccc1)[P](c1c(O3)c(cc(c1)C(C)(C)C)C(C)(C)C)(c1c(O4)c(cc(c1)C(C)(C)C)C(C)(C)C)c1ccccc1
• 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: 20.282 ± 0.006 Å
• b: 18.965 ± 0.006 Å
• c: 36.913 ± 0.011 Å
• α: 90°
• β: 99.57 ± 0.04°
• γ: 90°
• Cell volume: 14001 ± 8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.2306
• Residual factor for significantly intense reflections: 0.1185
• Weighted residual factors for significantly intense reflections: 0.2643
• Weighted residual factors for all reflections included in the refinement: 0.3202
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No