Information card for entry 4119825

Structure parameters

• Common name: chisholm1921
• Formula: C98 H112 Au2 Mo2 O12 P2 S2
• Calculated formula: C98 H112 Au2 Mo2 O12 P2 S2
• SMILES: C1(c2ccc(C#C[Au][P](c3ccccc3)(c3ccccc3)c3ccccc3)s2)=[O][Mo]234OC(=[O][Mo]4(OC(=[O]2)c2c(cc(cc2C(C)C)C(C)C)C(C)C)([O]=C(c2ccc(C#C[Au][P](c4ccccc4)(c4ccccc4)c4ccccc4)s2)O3)O1)c1c(cc(cc1C(C)C)C(C)C)C(C)C.C1CCCO1.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: 18.1995 ± 0.0003 Å
• b: 14.7978 ± 0.0002 Å
• c: 18.4363 ± 0.0003 Å
• α: 90°
• β: 104.156 ± 0.001°
• γ: 90°
• Cell volume: 4814.35 ± 0.13 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• 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: 0.0641
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for significantly intense reflections: 0.1148
• Weighted residual factors for all reflections included in the refinement: 0.1242
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No