Information card for entry 4066129

Structure parameters

• Formula: C32 H41 B Mo N6 O5 S
• Calculated formula: C32 H41 B Mo N6 O5 S
• SMILES: [BH]12n3ccc[n]3[Mo]34(C#[O])(C#[O])([CH]5=[CH]3CCCC45OS(=O)(=O)c3c(cc(cc3C(C)C)C(C)C)C(C)C)([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: 9.2747 ± 0.0005 Å
• b: 14.2031 ± 0.0007 Å
• c: 15.1516 ± 0.0007 Å
• α: 117.43 ± 0.002°
• β: 91.938 ± 0.002°
• γ: 103.496 ± 0.002°
• Cell volume: 1699.35 ± 0.15 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0952
• Residual factor for significantly intense reflections: 0.0937
• Weighted residual factors for significantly intense reflections: 0.2173
• Weighted residual factors for all reflections included in the refinement: 0.2188
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No