Information card for entry 4067637

Structure parameters

• Formula: C42 H58 F3 Mo2 N2 O4 P S
• Calculated formula: C42 H58 F3 Mo2 N2 O4 P S
• SMILES: [Mo]1234567([Mo]89%10%11%12([P]1(C1CCCCC1)C1CCCCC1)([C]2(OC)=[C]38c1ccccc1)([cH]1[cH]9[cH]%10[cH]%11[cH]%121)C#[N]C(C)(C)C)([cH]1[cH]7[cH]6[cH]5[cH]41)C#[N]C(C)(C)C.C(F)(F)(F)S(=O)(=O)[O-]
• 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: 9.6041 ± 0.0002 Å
• b: 15.6382 ± 0.0005 Å
• c: 28.7158 ± 0.0007 Å
• α: 90°
• β: 93.126 ± 0.002°
• γ: 90°
• Cell volume: 4306.4 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• 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: 0.0674
• Residual factor for significantly intense reflections: 0.06
• Weighted residual factors for significantly intense reflections: 0.1423
• Weighted residual factors for all reflections included in the refinement: 0.1458
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No