Information card for entry 4309073

Structure parameters

• Chemical name: cis-(2,6-dimethylphenolato){hydrotris(3-isopropyl- pyrazol-1-yl)borato}dioxomolybdenum(VI)
• Formula: C26 H37 B Mo N6 O3
• Calculated formula: C26 H37 B Mo N6 O3
• SMILES: [Mo]12(Oc3c(cccc3C)C)(=O)(=O)[n]3n(ccc3C(C)C)[BH](n3[n]2c(C(C)C)cc3)n2[n]1c(C(C)C)cc2
• 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: 10.8 ± 0.004 Å
• b: 17.992 ± 0.006 Å
• c: 29.635 ± 0.01 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5758 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.102
• Residual factor for significantly intense reflections: 0.0815
• Weighted residual factors for significantly intense reflections: 0.1561
• Weighted residual factors for all reflections included in the refinement: 0.1644
• Goodness-of-fit parameter for all reflections included in the refinement: 1.26
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No