Information card for entry 7010783

Structure parameters

• Formula: C30 H34 Mo2 S3
• Calculated formula: C30 H34 Mo2 S3
• SMILES: [Mo]12345678([Mo]9%10%11%12([S]1C(C)C)([S]2C(C)C)(S3)(C(=C4c1ccccc1)c1ccccc1)[cH]1[cH]%12[cH]%11[cH]%10[cH]91)[cH]1[cH]5[cH]6[cH]7[cH]81
• Title of publication: A dimolybdenum complex with an alkyne ligand parallel to the metal‒metal bond: synthesis, structure and cluster formation reactions of [Mo2(µ-η1,η1-C2Ph2)(µ-S)(µ-SPri)2Cp2]
• Authors of publication: Adams, Harry; Morris, Michael J.; Mountford, Philip; Patel, Rushmiben; Spey, Sharon E.
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 2001
• Journal issue: 18
• Pages of publication: 2601
• a: 10.2162 ± 0.0007 Å
• b: 24.5292 ± 0.0016 Å
• c: 11.6041 ± 0.0008 Å
• α: 90°
• β: 91.891 ± 0.001°
• γ: 90°
• Cell volume: 2906.3 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0908
• Residual factor for significantly intense reflections: 0.063
• Weighted residual factors for significantly intense reflections: 0.1842
• Weighted residual factors for all reflections included in the refinement: 0.2401
• Goodness-of-fit parameter for all reflections included in the refinement: 1.125
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No