Information card for entry 7010083

Structure parameters

• Formula: C25 H28 Mo2 O8 S3
• Calculated formula: C25 H28 Mo2 O8 S3
• SMILES: [Mo]123456789([Mo]%10%11%12%13%14%15%16([S]2[C]%16(=[C]%15([S]1C)C(=O)OC)C(=O)OC)([cH]1[cH]%10[cH]%11[cH]%12[cH]%131)[C]7(=[C]9(SC)C8%14C(=O)OC)C(=O)OC)[cH]1[cH]6[cH]5[cH]4[cH]31
• 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: 9.9813 ± 0.0005 Å
• b: 16.7621 ± 0.0009 Å
• c: 16.0913 ± 0.0009 Å
• α: 90°
• β: 90.77 ± 0.001°
• γ: 90°
• Cell volume: 2692 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0565
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for significantly intense reflections: 0.1071
• Weighted residual factors for all reflections included in the refinement: 0.1161
• Goodness-of-fit parameter for all reflections included in the refinement: 1.138
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No