Information card for entry 7042474

Structure parameters

• Formula: C59 H71 B Mo2 O2 P2 S2
• Calculated formula: C59 H71 B Mo2 O2 P2 S2
• SMILES: [Mo]1234([P]5(C(=S)S[Mo]6789%10%11%12%13%14([c]%155[cH]6[cH]7[cH]8[cH]9%15)[cH]5[c]%10([cH]%11[c]%12([cH]%13[c]%145C(C)(C)C)C(C)(C)C)C(C)(C)C)C)([P](C)(C)C)(C#[O])(C#[O])[cH]5[cH]4[cH]3[cH]2[cH]15.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Chemistry of CS2- and SCNPh-adducts of the pyramidal phosphinidene-bridged complex [Mo2Cp(μ-κ(1):κ(1),η(5)-PC5H4)(CO)2(η(6)-HMes*)(PMe3)].
• Authors of publication: Albuerne, Isabel G.; Alvarez, M. Angeles; García, M Esther; García-Vivó, Daniel; Ruiz, Miguel A.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2017
• Journal volume: 46
• Journal issue: 11
• Pages of publication: 3510 - 3525
• a: 9.7425 ± 0.0004 Å
• b: 15.702 ± 0.0006 Å
• c: 18.4172 ± 0.0006 Å
• α: 86.02 ± 0.003°
• β: 76.784 ± 0.003°
• γ: 89.573 ± 0.003°
• Cell volume: 2736.07 ± 0.18 ų
• Cell temperature: 155 ± 6 K
• Ambient diffraction temperature: 155 ± 6 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: 0.044
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.0944
• Weighted residual factors for all reflections included in the refinement: 0.1
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No