Information card for entry 4079435

Structure parameters

• Formula: C37 H46 B Cl2 F4 Mo2 O2 P S
• Calculated formula: C37 H46 B Cl2 F4 Mo2 O2 P S
• SMILES: [Mo]1234567([Mo]89%10%11([P]1(C1CCCCC1)C1CCCCC1)([S]2c1ccccc1)([OH2])(=[C]=3c1ccccc1)[cH]1[cH]%11[cH]%10[cH]9[cH]81)(C#[O])[cH]1[cH]4[cH]5[cH]6[cH]71.[B](F)(F)(F)[F-].ClCCl
• Title of publication: Reversible P‒C Coupling Reactions at the Unsaturated Dimolybdenum Carbyne Complex [Mo2(η5-C5H5)2(CPh)(μ-PCy2)(μ-SPh)(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: 2012
• Journal volume: 31
• Journal issue: 20
• Pages of publication: 7181
• a: 11.8512 ± 0.0004 Å
• b: 17.6687 ± 0.0005 Å
• c: 18.4243 ± 0.0005 Å
• α: 90°
• β: 96.582 ± 0.002°
• γ: 90°
• Cell volume: 3832.5 ± 0.2 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 9
• 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: 0.0514
• Residual factor for significantly intense reflections: 0.0337
• Weighted residual factors for significantly intense reflections: 0.0678
• Weighted residual factors for all reflections included in the refinement: 0.0734
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No