Information card for entry 4315651

Structure parameters

• Formula: C60 H40 N6 P2 S6 V
• Calculated formula: C60 H40 N6 P2 S6 V
• SMILES: C1(S[V]23(SC(=C(S2)C#N)C#N)(SC=1C#N)SC(=C(S3)C#N)C#N)C#N.c1(ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.c1(ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Six-Membered Electron Transfer Series [V(dithiolene)3]z (z= 1+, 0, 1-, 2-, 3-, 4-). An X-ray Absorption Spectroscopic and Density Functional Theoretical Study
• Authors of publication: Stephen Sproules; Thomas Weyhermüller; Serena DeBeer; Karl Wieghardt
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Pages of publication: 5241 - 5261
• a: 19.8571 ± 0.0014 Å
• b: 15.3014 ± 0.0011 Å
• c: 18.1429 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5512.6 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0957
• Residual factor for significantly intense reflections: 0.0574
• Weighted residual factors for significantly intense reflections: 0.0872
• Weighted residual factors for all reflections included in the refinement: 0.0996
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No