Information card for entry 4079878

Structure parameters

• Formula: C30 H37 Mo2 O2 P
• Calculated formula: C30 H37 Mo2 O2 P
• SMILES: [Mo]123456([Mo]789%10([P]1(C1CCCCC1)C1CCCCC1)(=O)(=[C]=2c1ccccc1)[cH]1[cH]7[cH]8[cH]9[cH]%101)(C#[O])[cH]1[cH]3[cH]4[cH]5[cH]61
• Title of publication: Electronic Structure and Reactivity of the Carbyne-Bridged Dimolybdenum Radical [Mo2(η5-C5H5)2(μ-CPh)(μ-PCy2)(μ-CO)]+
• Authors of publication: Alvarez, M. Angeles; García, M. Esther; García-Vivó, Daniel; Menéndez, Sonia; Ruiz, Miguel A.
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 1
• Pages of publication: 218
• a: 9.77 ± 0.0004 Å
• b: 9.9477 ± 0.0005 Å
• c: 15.515 ± 0.0008 Å
• α: 90.107 ± 0.002°
• β: 94.162 ± 0.002°
• γ: 96.443 ± 0.002°
• Cell volume: 1494.34 ± 0.12 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0799
• Residual factor for significantly intense reflections: 0.0528
• Weighted residual factors for significantly intense reflections: 0.1057
• Weighted residual factors for all reflections included in the refinement: 0.1149
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No