Information card for entry 4079436

Structure parameters

• Formula: C70 H54 B F24 Mo2 O3 P S
• Calculated formula: C70 H54 B F24 Mo2 O3 P S
• SMILES: [Mo]12345([S](c6ccccc6)[Mo]6789%10([P](C17c1ccccc1)(C1CCCCC1)C1CCCCC1)(C#[O])[cH]1[cH]8[cH]9[cH]%10[cH]61)(C#[O])(C#[O])[cH]1[cH]3[cH]4[cH]5[cH]21.[B-](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
• 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: 17.9615 ± 0.0011 Å
• b: 18.9579 ± 0.0011 Å
• c: 26.2634 ± 0.0011 Å
• α: 90°
• β: 131.147 ± 0.003°
• γ: 90°
• Cell volume: 6734.3 ± 0.7 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.209
• Residual factor for significantly intense reflections: 0.093
• Weighted residual factors for significantly intense reflections: 0.1437
• Weighted residual factors for all reflections included in the refinement: 0.1929
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No