Information card for entry 4115882

Structure parameters

• Chemical name: bis(1,3,5-tri-tert-butylbenzene)vanadium(1+) tetracyanoethanide
• Formula: C48 H72 N4 O1.5 V
• Calculated formula: C48 H72 N4 O1.5 V
• Title of publication: Identification of [MII(Arene)2]2+ (M = V, Cr) as the Key Intermediate in the Formation of V[TCNE]x.ySolvent Magnets and Cr[TCNE]x.Solvent
• Authors of publication: Douglas C. Gordon; Laura Deakin; Atta M. Arif; Joel S. Miller
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2000
• Journal volume: 122
• Pages of publication: 290 - 299
• a: 11.0332 ± 0.0003 Å
• b: 18.3389 ± 0.0005 Å
• c: 22.7485 ± 0.0007 Å
• α: 90°
• β: 92.8691 ± 0.0016°
• γ: 90°
• Cell volume: 4597.1 ± 0.2 ų
• Cell temperature: 200 ± 1 K
• Ambient diffraction temperature: 200 ± 1 K
• Number of distinct elements: 5
• 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: 0.1195
• Residual factor for significantly intense reflections: 0.0733
• Weighted residual factors for significantly intense reflections: 0.1717
• Weighted residual factors for all reflections included in the refinement: 0.1992
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No