Information card for entry 4309075

Structure parameters

• Chemical name: cis-(3-tert-butylphenolato){hydrotris(3-isopropyl- pyrazol-1-yl)borato}dioxomolybdenum(VI)
• Formula: C28 H41 B Mo N6 O3
• Calculated formula: C28 H41 B Mo N6 O3
• SMILES: O=[Mo]12(Oc3cc(ccc3)C(C)(C)C)(=O)[n]3n([BH](n4[n]2c(C(C)C)cc4)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: 8.8614 ± 0.0013 Å
• b: 36.061 ± 0.005 Å
• c: 10.1029 ± 0.0015 Å
• α: 90°
• β: 96.254 ± 0.003°
• γ: 90°
• Cell volume: 3209.2 ± 0.8 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0898
• Residual factor for significantly intense reflections: 0.0491
• Weighted residual factors for significantly intense reflections: 0.0977
• Weighted residual factors for all reflections included in the refinement: 0.1235
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No