Information card for entry 7010084

Structure parameters

• Formula: C23 H24 Mo2 O6 S3
• Calculated formula: C23 H24 Mo2 O6 S3
• SMILES: [Mo]123456789([Mo]%10%11%12%13%14%15%16%17([S]2[CH]%17=[C]%16([S]1CCS[C]9%15=[C]8(C7%14C(=O)OC)C(=O)OC)C(=O)OC)[cH]1[cH]%10[cH]%11[cH]%12[cH]%131)[cH]1[cH]3[cH]4[cH]5[cH]61
• Title of publication: Wraparound ligands: addition of activated alkynes to sulfur- and thiolate-bridged dimolybdenum complexes derived from trithiocarbonates
• 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: 24
• Pages of publication: 4520
• a: 8.637 ± 0.006 Å
• b: 30.228 ± 0.002 Å
• c: 9.501 ± 0.001 Å
• α: 90°
• β: 92.77 ± 0.06°
• γ: 90°
• Cell volume: 2477.6 ± 1.8 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: 0.0672
• Residual factor for significantly intense reflections: 0.0519
• Weighted residual factors for all reflections: 0.1906
• Weighted residual factors for significantly intense reflections: 0.1312
• Goodness-of-fit parameter for all reflections: 1.132
• 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