Information card for entry 4064872

Structure parameters

• Formula: C32 H39 Cl2 Mo2 O2 P Se
• Calculated formula: C32 H39 Cl2 Mo2 O2 P Se
• SMILES: [Mo]1234567([Mo]89%10%11%12([P]1(C1CCCCC1)C1CCCCC1)([Se]2=[C]38c1ccccc1)(C#[O])[cH]1[cH]9[cH]%10[cH]%11[cH]%121)(C#[O])[cH]1[cH]4[cH]5[cH]6[cH]71.C(Cl)Cl
• Title of publication: Multisite Reactivity of the Central Mo2CP Core in the Unsaturated Carbyne-Bridged Complex [Mo2(η5-C5H5)2(μ-CPh)(μ-PCy2)(CO)2]
• Authors of publication: Alvarez, M. Angeles; García, M. Esther; Menéndez, Sonia; Ruiz, Miguel A.
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 14
• Pages of publication: 3694
• a: 10.0964 ± 0.0004 Å
• b: 15.835 ± 0.0006 Å
• c: 21.7892 ± 0.0008 Å
• α: 90°
• β: 115.617 ± 0.002°
• γ: 90°
• Cell volume: 3141.2 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 7
• 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: 0.0837
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.0595
• Weighted residual factors for all reflections included in the refinement: 0.071
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No