Information card for entry 4309077

Structure parameters

• Chemical name: cis-{hydrotris(3-isopropylpyrazol-1-yl)borato}- (2-naphtholato)dioxomolybdenum(VI)
• Formula: C28 H35 B Mo N6 O3
• Calculated formula: C28 H35 B Mo N6 O3
• SMILES: C(c1[n]2n(cc1)[BH]1n3ccc(C(C)C)[n]3[Mo]2(=O)(=O)(Oc2cc3ccccc3cc2)[n]2n1ccc2C(C)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: 12.6654 ± 0.001 Å
• b: 7.678 ± 0.0006 Å
• c: 15.3752 ± 0.0013 Å
• α: 90°
• β: 99.593 ± 0.002°
• γ: 90°
• Cell volume: 1474.3 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 n 1
• Hall space group symbol: P -2yac
• Residual factor for all reflections: 0.0526
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.0779
• Weighted residual factors for all reflections included in the refinement: 0.0817
• Goodness-of-fit parameter for all reflections included in the refinement: 0.883
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No