Information card for entry 7009905

Structure parameters

• Formula: C19 H22 Mo2 O4 S3
• Calculated formula: C19 H22 Mo2 O4 S3
• SMILES: [Mo]123456789([Mo]%10%11%12%13%14%15([S]1C)([S]2)([cH]1[cH]%10[cH]%11[cH]%12[cH]%131)C7([C]9%15(SC)C8%14C(=O)OC)C(=O)OC)[cH]1[cH]6[cH]5[cH]4[cH]31
• Title of publication: Deconstruction of cyclic and acyclic trithiocarbonates by C‒S and CS bond cleavage during oxidative decarbonylation of dimolybdenum alkyne complexes †
• Authors of publication: Adams, Harry; Allott, Christopher; Bancroft, Matthew N.; Morris, Michael J.
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 2000
• Journal issue: 22
• Pages of publication: 4145
• a: 10.086 ± 0.003 Å
• b: 13.077 ± 0.003 Å
• c: 33.601 ± 0.007 Å
• α: 90°
• β: 95 ± 0.02°
• γ: 90°
• Cell volume: 4414.9 ± 1.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0671
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for all reflections: 0.0913
• Weighted residual factors for significantly intense reflections: 0.0797
• Goodness-of-fit parameter for all reflections: 1.061
• Goodness-of-fit parameter for significantly intense reflections: 1.094
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No