Information card for entry 4087483

Structure parameters

• Formula: C31 H40 B F4 Mo2 O P
• Calculated formula: C31 H40 B F4 Mo2 O P
• SMILES: [Mo]1234567([Mo]89%10%11([P]1(C1CCCCC1)C1CCCCC1)(=[C]=2OC)([cH]1[cH]%11[cH]%10[cH]9[cH]81)=[C]=7c1ccccc1)[cH]1[cH]6[cH]5[cH]4[cH]31.[B](F)(F)(F)[F-]
• Title of publication: Carbyne‒Carbyne Coupling and H-Shifts in Reactions of the Unsaturated Methoxy- and Hydroxycarbyne Complexes [Mo2Cp2(μ-COR)(μ-CPh)(μ-PCy2)]+ with CO and Isocyanides
• Authors of publication: Alvarez, M. Angeles; García, M. Esther; Menéndez, Sonia; Ruiz, Miguel A.
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 9
• Pages of publication: 1681
• a: 9.2114 ± 0.0001 Å
• b: 17.9254 ± 0.0002 Å
• c: 18.2075 ± 0.0002 Å
• α: 90°
• β: 96.315 ± 0.001°
• γ: 90°
• Cell volume: 2988.14 ± 0.06 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: 0.0377
• Residual factor for significantly intense reflections: 0.0259
• Weighted residual factors for significantly intense reflections: 0.058
• Weighted residual factors for all reflections included in the refinement: 0.0623
• Goodness-of-fit parameter for all reflections included in the refinement: 0.954
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No