Information card for entry 4087234

Structure parameters

• Formula: C37 H49 Mo2 O3 P
• Calculated formula: C37 H49 Mo2 O3 P
• SMILES: [Mo]123456(C#[O])([O]=CC(=[CH]1[Mo]1789(C#[O])([cH]%10[cH]1[cH]9[cH]7[cH]8%10)[P]16c6c(cc(cc6C(C)(C)C)C(C)(C)C)C(C1)(C)C)C(C)(C)C)[cH]1[cH]2[cH]3[cH]4[cH]51
• 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: 10.731 ± 0.011 Å
• b: 21.16 ± 0.02 Å
• c: 14.996 ± 0.015 Å
• α: 90°
• β: 90.3 ± 0.02°
• γ: 90°
• Cell volume: 3405 ± 6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0906
• Residual factor for significantly intense reflections: 0.0555
• Weighted residual factors for significantly intense reflections: 0.1336
• Weighted residual factors for all reflections included in the refinement: 0.1548
• Goodness-of-fit parameter for all reflections included in the refinement: 0.98
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71074 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No