Information card for entry 4333458

Structure parameters

• Formula: C12 H12 S2 V
• Calculated formula: C12 H12 S2 V
• SMILES: [V]123456789([cH]%10[cH]1[cH]2[cH]3[cH]4%10)([cH]1[cH]8[cH]7[cH]6[cH]51)SC=CS9
• Title of publication: Photoelectron Spectroscopy and Electronic Structure Calculations of d1Vanadocene Compounds with Chelated Dithiolate Ligands: Implications for Pyranopterin Mo/W Enzymes
• Authors of publication: Cranswick, Matthew A.; Dawson, Alice; Cooney, J. Jon A.; Gruhn, Nadine E.; Lichtenberger, Dennis L.; Enemark, John H.
• Journal of publication: Inorganic Chemistry
• Year of publication: 2007
• Journal volume: 46
• Journal issue: 25
• Pages of publication: 10639 - 10646
• a: 11.3051 ± 0.001 Å
• b: 7.5236 ± 0.0007 Å
• c: 13.3767 ± 0.0012 Å
• α: 90°
• β: 104.849 ± 0.002°
• γ: 90°
• Cell volume: 1099.76 ± 0.17 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 2 K
• Number of distinct elements: 4
• 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: 0.0644
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.0855
• Weighted residual factors for all reflections included in the refinement: 0.0986
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No