Information card for entry 7042471

Structure parameters

• Formula: C60 H73 B Cl2 Mo2 O2 P2 S3
• Calculated formula: C60 H73 B Cl2 Mo2 O2 P2 S3
• SMILES: [Mo]1234(P5(=S)C(=[S][Mo]6789%10%11%12%13%14([c]%155[cH]6[cH]7[cH]8[cH]9%15)[c]5([cH]%10[c]%11([cH]%12[c]%13([cH]%145)C(C)(C)C)C(C)(C)C)C(C)(C)C)SC)([P](C)(C)C)(C#[O])(C#[O])[cH]5[cH]4[cH]3[cH]2[cH]15.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.C(Cl)Cl
• 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: 9.5748 ± 0.0002 Å
• b: 14.8892 ± 0.0003 Å
• c: 22.5463 ± 0.0004 Å
• α: 97.971 ± 0.002°
• β: 98.855 ± 0.002°
• γ: 97.007 ± 0.002°
• Cell volume: 3111.3 ± 0.11 ų
• Cell temperature: 150.7 ± 0.9 K
• Ambient diffraction temperature: 150.7 ± 0.9 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: 0.044
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.1203
• Weighted residual factors for all reflections included in the refinement: 0.1249
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No