Information card for entry 7710661

Structure parameters

• Formula: C28 H31 Cl3 N3 V
• Calculated formula: C28 H31 Cl3 N3 V
• SMILES: [V](Cl)(Cl)(Cl)(=Nc1ccc(cc1)C)=C1N(C=CN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C
• Title of publication: N-Heterocyclic Carbene and Cyclic (Alkyl)(amino)carbene Complexes of Vanadium(III) and Vanadium(V)
• Authors of publication: Horrer, Günther; Mann, Sophie; Krummenacher, Ivo; Braunschweig, Holger; Radius, Udo
• Journal of publication: Dalton Transactions
• Year of publication: 2022
• a: 8.2007 ± 0.0002 Å
• b: 10.9533 ± 0.0002 Å
• c: 15.7167 ± 0.0004 Å
• α: 92.43 ± 0.002°
• β: 99.959 ± 0.002°
• γ: 94.631 ± 0.002°
• Cell volume: 1383.65 ± 0.06 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.0347
• Residual factor for significantly intense reflections: 0.0314
• Weighted residual factors for significantly intense reflections: 0.0838
• Weighted residual factors for all reflections included in the refinement: 0.0858
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No