Information card for entry 4087484

Structure parameters

• Formula: C39 H46 B F4 Mo2 O3 P
• Calculated formula: C39 H46 B F4 Mo2 O3 P
• SMILES: [Mo]1234567([Mo]89%10%11%12([P]1(C1CCCCC1)C1CCCCC1)(C#[O])([C]2(O)=[C]38c1ccccc1)[cH]1[cH]%12[cH]%11[cH]%10[cH]91)(C#[O])[cH]1[cH]4[cH]5[cH]6[cH]71.Cc1ccccc1.[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: 11.3563 ± 0.0003 Å
• b: 13.2911 ± 0.0003 Å
• c: 14.1758 ± 0.0003 Å
• α: 63.769 ± 0.001°
• β: 82.352 ± 0.001°
• γ: 74.424 ± 0.001°
• Cell volume: 1848.58 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.05
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.117
• Weighted residual factors for all reflections included in the refinement: 0.1472
• Goodness-of-fit parameter for all reflections included in the refinement: 1.211
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No