Information card for entry 4067638

Structure parameters

• Formula: C62 H58 B F24 Mo2 O P3
• Calculated formula: C62 H58 B F24 Mo2 O P3
• SMILES: [Mo]123456([Mo]789%10%11([P](CC)CC)([P](C27c2ccccc2)(CC)CC)([P]1(CC)CC)[cH]1[cH]8[cH]9[cH]%10[cH]%111)(C#[O])[cH]1[cH]3[cH]4[cH]5[cH]61.[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: Dehydrogenative Formation and Reactivity of the Unsaturated Benzylidyne-Bridged Complex [Mo2Cp2(μ-CPh)(μ-PCy2)(μ-CO)]: C−C and C−P Coupling Reactions
• Authors of publication: Alvarez, M. Angeles; García, M. Esther; Martínez, M. Eugenia; Menéndez, Sonia; Ruiz, Miguel A.
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 4
• Pages of publication: 710
• a: 12.9909 ± 0.0006 Å
• b: 13.0073 ± 0.0006 Å
• c: 19.9051 ± 0.0009 Å
• α: 82.299 ± 0.003°
• β: 74.667 ± 0.003°
• γ: 86.24 ± 0.003°
• Cell volume: 3212.9 ± 0.3 ų
• Cell temperature: 100 ± 0.1 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: 0.0724
• Residual factor for significantly intense reflections: 0.0489
• Weighted residual factors for significantly intense reflections: 0.1052
• Weighted residual factors for all reflections included in the refinement: 0.1172
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No