Information card for entry 4325068

Structure parameters

• Chemical name: {hydrotris(3,5-dimethylpyrazol-1-yl)borato}oxobis(phenolato)tungsten(V)
• Formula: C27 H32 B N6 O3 W
• Calculated formula: C27 H32 B N6 O3 W
• SMILES: [W]12(=O)(Oc3ccccc3)(Oc3ccccc3)[n]3n(c(cc3C)C)[BH](n3[n]1c(C)cc3C)n1[n]2c(cc1C)C
• Title of publication: Paramagnetic Oxotungsten(V) Complexes Containing the Hydrotris(3,5-dimethylpyrazol-1-yl)borate Ligand
• Authors of publication: Stephen Sproules; Aston A. Eagle; Michelle K. Taylor; Robert W. Gable; Jonathan M. White; Charles G. Young
• Journal of publication: Inorganic Chemistry
• Year of publication: 2011
• Journal volume: 50
• Pages of publication: 4503 - 4514
• a: 16.3243 ± 0.0017 Å
• b: 10.3973 ± 0.001 Å
• c: 16.8989 ± 0.0018 Å
• α: 90°
• β: 107.513 ± 0.002°
• γ: 90°
• Cell volume: 2735.3 ± 0.5 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0528
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for significantly intense reflections: 0.0505
• Weighted residual factors for all reflections included in the refinement: 0.0537
• Goodness-of-fit parameter for all reflections included in the refinement: 0.792
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No