Information card for entry 4086092

Structure parameters

• Formula: C31 H34 Mo N2 O2 Si
• Calculated formula: C31 H34 Mo N2 O2 Si
• SMILES: [Mo]12345([Si](Nc6[n]1cccc6)(c1ccc(cc1)C)c1ccc(cc1)C)(C#[O])(C#[O])[c]1([c]2([c]3([c]4([c]51C)C)C)C)C
• Title of publication: Direct Conversion of a Si‒C(aryl) Bond to Si‒Heteroatom Bonds in the Reactions of η3-α-Silabenzyl Molybdenum and Tungsten Complexes with 2-Substituted Pyridines
• Authors of publication: Kanno, Yuto; Komuro, Takashi; Tobita, Hiromi
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 15
• Pages of publication: 3699
• a: 8.6869 ± 0.0003 Å
• b: 18.5852 ± 0.0003 Å
• c: 19.3204 ± 0.0002 Å
• α: 64.028 ± 0.003°
• β: 89.2027 ± 0.0015°
• γ: 88.1252 ± 0.0019°
• Cell volume: 2802.72 ± 0.13 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0835
• Residual factor for significantly intense reflections: 0.0725
• Weighted residual factors for significantly intense reflections: 0.1893
• Weighted residual factors for all reflections included in the refinement: 0.1984
• Goodness-of-fit parameter for all reflections included in the refinement: 1.154
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No