Information card for entry 4119824

Structure parameters

• Formula: C58 H76 Mo2 O11 S2
• Calculated formula: C58 H76 Mo2 O11 S2
• SMILES: C1(c2ccc(C#C)s2)=[O][Mo]234[Mo](O1)([O]=C(c1ccc(C#C)s1)O2)(OC(c1c(cc(cc1C(C)C)C(C)C)C(C)C)=[O]3)[O]=C(c1c(cc(cc1C(C)C)C(C)C)C(C)C)O4.C1CCCO1.C1CCCO1.C1CCCO1
• Title of publication: Metal-Metal Quadruple Bonds Supported by 5-Ethynylthiophene-2-carboxylato Ligands: Preparation, Molecular and Electronic Structures, Photoexcited State Dynamics, and Application as Molecular Synthons
• Authors of publication: Samantha E. Brown-Xu; Malcolm H. Chisholm; Christopher B. Durr; Thomas F. Spilker
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 8254 - 8259
• a: 23.8873 ± 0.0006 Å
• b: 9.0066 ± 0.0002 Å
• c: 27.0771 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5825.5 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0668
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.085
• Weighted residual factors for all reflections included in the refinement: 0.0944
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No