Information card for entry 4315649

Structure parameters

• Formula: C42 H30 S6 V
• Calculated formula: C42 H30 S6 V
• SMILES: C1(S[V]23(SC=1c1ccccc1)(SC(c1ccccc1)=C(S3)c1ccccc1)SC(=C(S2)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: 19.1064 ± 0.0006 Å
• b: 11.253 ± 0.0004 Å
• c: 17.9293 ± 0.0006 Å
• α: 90°
• β: 107.282 ± 0.003°
• γ: 90°
• Cell volume: 3680.8 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0662
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for significantly intense reflections: 0.0911
• Weighted residual factors for all reflections included in the refinement: 0.1009
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No