Information card for entry 4079434

Structure parameters

• Formula: C36 H44 B Cl2 F4 Mo2 P S
• Calculated formula: C36 H44 B Cl2 F4 Mo2 P S
• SMILES: [Mo]1234567([Mo]89%10%11([P]1(C1CCCCC1)C1CCCCC1)([S]2c1ccccc1)(=[C]=3c1ccccc1)[cH]1[cH]8[cH]9[cH]%10[cH]%111)[cH]1[cH]7[cH]6[cH]5[cH]41.[B](F)(F)(F)[F-].C(Cl)Cl
• 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: 10.22 ± 0.0018 Å
• b: 11.454 ± 0.002 Å
• c: 16.325 ± 0.003 Å
• α: 96.948 ± 0.002°
• β: 92.494 ± 0.002°
• γ: 108.046 ± 0.003°
• Cell volume: 1797 ± 0.6 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0851
• Residual factor for significantly intense reflections: 0.0544
• Weighted residual factors for significantly intense reflections: 0.1279
• Weighted residual factors for all reflections included in the refinement: 0.1379
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No