Information card for entry 4131175

Structure parameters

• Formula: C35 H49 Cl Mo O P2 Si
• Calculated formula: C35 H49 Cl Mo O P2 Si
• SMILES: [Mo]123(Cl)([P](c4c(c5ccc([cH]3[cH]25)c2c([P]1(C(C)C)C(C)C)cccc2)cccc4)(C(C)C)C(C)C)(C#[O])#C[Si](C)(C)C
• Title of publication: Mechanism of Molybdenum-Mediated Carbon Monoxide Deoxygenation and Coupling: Mono- and Dicarbyne Complexes Precede C-O Bond Cleavage and C-C Bond Formation.
• Authors of publication: Buss, Joshua A.; Agapie, Theodor
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 50
• Pages of publication: 16466 - 16477
• a: 9.276 ± 0.0003 Å
• b: 11.7913 ± 0.0004 Å
• c: 16.9954 ± 0.0006 Å
• α: 108.182 ± 0.001°
• β: 100.246 ± 0.001°
• γ: 98.836 ± 0.001°
• Cell volume: 1693.88 ± 0.1 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0331
• Residual factor for significantly intense reflections: 0.0242
• Weighted residual factors for significantly intense reflections: 0.0541
• Weighted residual factors for all reflections included in the refinement: 0.0568
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No