Information card for entry 7009906

Structure parameters

• Formula: C28 H26 Mo2 O6 S3
• Calculated formula: C28 H26 Mo2 O6 S3
• SMILES: [Mo]123456789([Mo]%10%11%12%13%14%15([S]1C(=C(S[C]9%15=[C]8(C7%14c1ccccc1)C(=O)OCC)C(=O)OC)C(=O)OC)(S2)[cH]1[cH]%13[cH]%12[cH]%11[cH]%101)[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: 8.728 ± 0.004 Å
• b: 17.574 ± 0.004 Å
• c: 18.489 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2836 ± 1.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.03
• Residual factor for significantly intense reflections: 0.029
• Weighted residual factors for all reflections: 0.0768
• Weighted residual factors for significantly intense reflections: 0.0758
• Goodness-of-fit parameter for all reflections: 1.08
• Goodness-of-fit parameter for significantly intense reflections: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No