Information card for entry 4343985

Structure parameters

• Formula: C38 H42 Cl2 N6 O6 V2
• Calculated formula: C38 H42 Cl2 N6 O6 V2
• SMILES: [V]123(Cl)([N](Cc4c(O3)cc3c(c4)O[V]45(Cl)([N](C3)(Cc3cccc[n]53)Cc3[n]4cccc3)=O)(Cc3cccc[n]23)Cc2[n]1cccc2)=O.O=C(C)C.O=C(C)C
• Title of publication: Aerial Oxidation of a V(IV)-Iminopyridine Hydroquinonate Complex: A Trap for the V(IV)-Semiquinonate Radical Intermediate.
• Authors of publication: Stylianou, Marios; Drouza, Chryssoula; Giapintzakis, John; Athanasopoulos, Georgios I.; Keramidas, Anastasios D.
• Journal of publication: Inorganic chemistry
• Year of publication: 2015
• Journal volume: 54
• Journal issue: 15
• Pages of publication: 7218 - 7229
• a: 6.6604 ± 0.0007 Å
• b: 15.3134 ± 0.0016 Å
• c: 18.6871 ± 0.0019 Å
• α: 90°
• β: 94.365 ± 0.008°
• γ: 90°
• Cell volume: 1900.4 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• 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: 0.0947
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.1211
• Weighted residual factors for all reflections included in the refinement: 0.1262
• Goodness-of-fit parameter for all reflections included in the refinement: 0.934
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No