Information card for entry 4309074

Structure parameters

• Chemical name: cis-{hydrotris(3-isopropylpyrazol-1-yl)borato}- (1-naphtholato)dioxomolybdenum(VI)
• Formula: C28 H35 B Mo N6 O3
• Calculated formula: C28 H35 B Mo N6 O3
• SMILES: O=[Mo]12(Oc3c4ccccc4ccc3)(=O)[n]3n([BH](n4ccc([n]24)C(C)C)n2[n]1c(C(C)C)cc2)ccc3C(C)C
• Title of publication: cis-Dioxomolybdenum(VI) and Oxo(phosphine oxide)molybdenum(IV) Complexes: Steric and Electronic Fine-Tuning of cis-[MoOS]2+ Precursors
• Authors of publication: Christian J. Doonan; Andrew J. Millar; David J. Nielsen; Charles G. Young
• Journal of publication: Inorganic Chemistry
• Year of publication: 2005
• Journal volume: 44
• Pages of publication: 4506 - 4514
• a: 11.2017 ± 0.0008 Å
• b: 15.8302 ± 0.0012 Å
• c: 16.8147 ± 0.0012 Å
• α: 90°
• β: 100.139 ± 0.001°
• γ: 90°
• Cell volume: 2935.1 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0769
• Residual factor for significantly intense reflections: 0.0468
• Weighted residual factors for significantly intense reflections: 0.0981
• Weighted residual factors for all reflections included in the refinement: 0.1065
• Goodness-of-fit parameter for all reflections included in the refinement: 0.952
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No