Information card for entry 4071764

Structure parameters

• Formula: C31 H38 Mo2 N2 S3
• Calculated formula: C31 H38 Mo2 N2 S3
• SMILES: C[S]1[Mo]2345678(C(/C(=N/c9c(cccc9C)C)[Mo]9%10%11%1218([cH]1[cH]9[cH]%10[cH]%11[cH]%121)([S]6C)[S]7C)=[NH+]c1c(cccc1C)C)[cH]1[cH]2[cH]3[cH]4[cH]51
• Title of publication: C−C, C−S, and C−N Coupling versus Dealkylation Processes in the Cationic Tris(thiolato)dimolybdenum(III) Complexes [Mo2Cp2(μ-SMe)3L2]+(L = xylNC,t-BuNC, CO, MeCN)
• Authors of publication: Ojo, Wilfried-Solo; Pétillon, François Y.; Schollhammer, P.; Talarmin, Jean
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 16
• Pages of publication: 4207
• a: 8.3452 ± 0.0005 Å
• b: 22.6264 ± 0.0013 Å
• c: 16.2627 ± 0.001 Å
• α: 90°
• β: 98.299 ± 0.006°
• γ: 90°
• Cell volume: 3038.6 ± 0.3 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 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: 0.0654
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for significantly intense reflections: 0.0938
• Weighted residual factors for all reflections included in the refinement: 0.1036
• Goodness-of-fit parameter for all reflections included in the refinement: 0.997
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No