Information card for entry 7009908

Structure parameters

• Formula: C23 H22 Mo2 O8 S3
• Calculated formula: C23 H22 Mo2 O8 S3
• SMILES: [Mo]123456789([Mo]%10%11%12%13%14%15([S]1C(=C(S[C]9%15=[C]8(C7%14C(=O)OC)C(=O)OC)C(=O)OC)C(=O)OC)(S2)[cH]1[cH]%10[cH]%11[cH]%12[cH]%131)[cH]1[cH]3[cH]4[cH]5[cH]61
• 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: 17.994 ± 0.004 Å
• b: 8.482 ± 0.001 Å
• c: 16.713 ± 0.004 Å
• α: 90°
• β: 98.97 ± 0.03°
• γ: 90°
• Cell volume: 2519.6 ± 0.9 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.058
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for all reflections: 0.1625
• Weighted residual factors for significantly intense reflections: 0.1014
• Goodness-of-fit parameter for all reflections: 1.139
• Goodness-of-fit parameter for significantly intense reflections: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No