Information card for entry 4079876

Structure parameters

• Formula: C62 H50 B F24 Mo2 O2 P
• Calculated formula: C62 H50 B F24 Mo2 O2 P
• SMILES: [Mo]123456([P](C7CCCCC7)(C7CCCCC7)[Mo]789%10(=O)(C1[C]13=CC=CC=C1)[cH]1[cH]8[cH]9[cH]%10[cH]71)(C#[O])[cH]1[cH]2[cH]6[cH]5[cH]41.[B-](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
• 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: 10.0756 ± 0.0002 Å
• b: 25.5986 ± 0.0006 Å
• c: 25.8184 ± 0.0005 Å
• α: 90°
• β: 105.002 ± 0.001°
• γ: 90°
• Cell volume: 6432.2 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0427
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for significantly intense reflections: 0.1144
• Weighted residual factors for all reflections included in the refinement: 0.1181
• Goodness-of-fit parameter for all reflections included in the refinement: 1.194
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No