Information card for entry 4322235

Structure parameters

• Formula: C13.5 H23 Cl3 N2 O2 V
• Calculated formula: C13.5 H23 Cl3 N2 O2 V
• SMILES: [V]1(Cl)(Cl)(=O)Oc2c(cc(cc2C[NH+](C)C)C)C[N]1(C)C.ClCCl
• Title of publication: Synthesis and Characterization of O,N-Chelated Vanadium(IV) Oxo Phenolate Complexes: Electronic Effect of Meta and Para Substituents on the Vanadium Center
• Authors of publication: Henk Hagen; Antonio Barbon; Ernst E. van Faassen; Bert T. G. Lutz; Jaap Boersma; Anthony L. Spek; Gerard van Koten
• Journal of publication: Inorganic Chemistry
• Year of publication: 1999
• Journal volume: 38
• Pages of publication: 4079 - 4086
• a: 17.9977 ± 0.0015 Å
• b: 15.7445 ± 0.0009 Å
• c: 14.4986 ± 0.0006 Å
• α: 90°
• β: 113.206 ± 0.005°
• γ: 90°
• Cell volume: 3776 ± 0.4 ų
• Cell temperature: 225 K
• Ambient diffraction temperature: 225 K
• Number of distinct elements: 6
• 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: 0.0588
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.101
• Weighted residual factors for all reflections included in the refinement: 0.1104
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No