Information card for entry 4066128

Structure parameters

• Formula: C24 H27 B Mo N6 O7
• Calculated formula: C24 H27 B Mo N6 O7
• SMILES: [BH]12n3ccc[n]3[Mo]34(C#[O])(C#[O])(C5([CH]3=[CH]4CCC5)OC(=O)O[C@@H]3C(C)(C)COC3=O)([n]3cccn13)[n]1cccn21
• Title of publication: Novel Substitutions of 1-Alkoxy- and 1-Arylsulfonyloxy-η-Allylmolybdenum Complexes. A Case for η-Alkenyl Carbene Complexes as Intermediates.
• Authors of publication: Coombs, Thomas C.; Huang, Wenwei; Garnier-Amblard, Ethel C; Liebeskind, Lanny S.
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 21
• Pages of publication: 5083 - 5097
• a: 7.908 ± 0.0006 Å
• b: 15.9173 ± 0.0012 Å
• c: 21.9238 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2759.6 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0191
• Residual factor for significantly intense reflections: 0.0186
• Weighted residual factors for significantly intense reflections: 0.0479
• Weighted residual factors for all reflections included in the refinement: 0.0481
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No