Information card for entry 4087233

Structure parameters

• Formula: C37 H49 Mo2 O3 P
• Calculated formula: C37 H49 Mo2 O3 P
• SMILES: [Mo]123456([P]7(c8c(cc(cc8C(C)(C)C)C(C)(C)C)C(C7)(C)C)[Mo]789%10%11([C](C=[O]1)(=[CH]28)C(C)(C)C)(C#[O])[cH]1[cH]7[cH]%11[cH]%10[cH]91)(C#[O])[cH]1[cH]4[cH]5[cH]6[cH]31
• Title of publication: Divergent Reactivity of a Phosphinidene-Bridged Dimolybdenum Complex Toward 1-Alkynes: P–C, P–H, C–C, and C–H Couplings
• Authors of publication: García, M. Esther; García-Vivó, Daniel; Ruiz, Miguel A.; Sáez, David
• Journal of publication: Organometallics
• Year of publication: 2017
• a: 15.848 ± 0.003 Å
• b: 11.293 ± 0.002 Å
• c: 19.294 ± 0.004 Å
• α: 90°
• β: 102.01 ± 0.03°
• γ: 90°
• Cell volume: 3377.5 ± 1.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0507
• Residual factor for significantly intense reflections: 0.0325
• Weighted residual factors for significantly intense reflections: 0.0559
• Weighted residual factors for all reflections included in the refinement: 0.0595
• Goodness-of-fit parameter for all reflections included in the refinement: 0.861
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71074 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No