Information card for entry 4309071

Structure parameters

• Chemical name: cis-(2-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: [Mo]12(=O)(=O)(Oc3ccccc3C(C)(C)C)[n]3n(ccc3C(C)C)[BH](n3[n]2c(cc3)C(C)C)n2[n]1c(cc2)C(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: 14.6176 ± 0.0012 Å
• b: 11.1221 ± 0.001 Å
• c: 19.5013 ± 0.0017 Å
• α: 90°
• β: 100.283 ± 0.002°
• γ: 90°
• Cell volume: 3119.6 ± 0.5 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: 0.1168
• Residual factor for significantly intense reflections: 0.0493
• Weighted residual factors for significantly intense reflections: 0.0629
• Weighted residual factors for all reflections included in the refinement: 0.074
• Goodness-of-fit parameter for all reflections included in the refinement: 0.681
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No