Information card for entry 4322879

Structure parameters

• Formula: C16 H22 Cl2 N3 O4 V
• Calculated formula: C16 H22 Cl2 N3 O4 V
• SMILES: [V]1(Cl)(Cl)(=O)(OC(C)(C)C)[n]2ccccc2c2[n]1n(cc2)CC(=O)OCC
• Title of publication: Chlorination of a Pyrazole Ligand in Vanadium(V)alkoxo Complexes1
• Authors of publication: Holger Glas; Eberhardt Herdtweck; Georg R. J. Artus; Werner R. Thiel
• Journal of publication: Inorganic Chemistry
• Year of publication: 1998
• Journal volume: 37
• Pages of publication: 3644 - 3646
• a: 8.406 ± 0.001 Å
• b: 9.695 ± 0.001 Å
• c: 13.756 ± 0.002 Å
• α: 107.23 ± 0.01°
• β: 99.7 ± 0.01°
• γ: 103.57 ± 0.01°
• Cell volume: 1006.1 ± 0.2 ų
• Cell temperature: 223 ± 1 K
• Ambient diffraction temperature: 223 ± 1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0525
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for all reflections: 0.1241
• Weighted residual factors for significantly intense reflections: 0.1139
• Goodness-of-fit parameter for all reflections: 1.074
• Goodness-of-fit parameter for significantly intense reflections: 1.09
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No