Information card for entry 4322447

Structure parameters

• Formula: C50 H70 O7 S2 V
• Calculated formula: C50 H70 O7 S2 V
• SMILES: [V]123(=O)(Oc4c(cc(cc4S(=[O]2)c2c(O1)c(cc(c2)C)C(C)(C)C)C)C(C)(C)C)Oc1c(cc(cc1S(=[O]3)c1c([O-])c(cc(c1)C)C(C)(C)C)C)C(C)(C)C.CCCCCC
• Title of publication: Vanadium(V) Complexes of 2,2'-Thiobis(4-methyl-6-tert-butylphenol) (H2mbp2S) and 2,2'-Sulfinylbis(4-methyl-6-tert-butylphenol) (H2mbp2SO)
• Authors of publication: Charles R. Cornman; Katherine M. Geiser-Bush; Jeff W. Kampf
• Journal of publication: Inorganic Chemistry
• Year of publication: 1999
• Journal volume: 38
• Pages of publication: 4303 - 4308
• a: 9.1567 ± 0.0005 Å
• b: 13.9314 ± 0.0008 Å
• c: 19.7196 ± 0.0011 Å
• α: 79.146 ± 0.001°
• β: 86.584 ± 0.001°
• γ: 82.757 ± 0.001°
• Cell volume: 2449.2 ± 0.2 ų
• Cell temperature: 158 ± 2 K
• Ambient diffraction temperature: 158 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2769
• Residual factor for significantly intense reflections: 0.1448
• Weighted residual factors for all reflections: 0.3687
• Weighted residual factors for significantly intense reflections: 0.3081
• Goodness-of-fit parameter for all reflections: 1.068
• Goodness-of-fit parameter for significantly intense reflections: 1.385
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No