Information card for entry 4064871

Structure parameters

• Formula: C45 H49 Cl2 Mo2 N2 O2 P
• Calculated formula: C45 H49 Cl2 Mo2 N2 O2 P
• SMILES: [Mo]1234567([Mo]89%10%11([P]1(C1CCCCC1)C1CCCCC1)(=NN=C(c1ccccc1)c1ccccc1)([C]3(=[C]2=O)c1ccccc1)[cH]1[cH]%11[cH]%10[cH]9[cH]81)(C#[O])[cH]1[cH]7[cH]6[cH]5[cH]41.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: 9.6616 ± 0.0013 Å
• b: 14.445 ± 0.002 Å
• c: 16.173 ± 0.002 Å
• α: 93.467 ± 0.009°
• β: 97.332 ± 0.008°
• γ: 105.068 ± 0.008°
• Cell volume: 2151.3 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.134
• Residual factor for significantly intense reflections: 0.0715
• Weighted residual factors for significantly intense reflections: 0.1453
• Weighted residual factors for all reflections included in the refinement: 0.1651
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No