Information card for entry 4075937

Structure parameters

• Common name: mono adduct of 1,4 diphenylbutadiyne (5)
• Formula: C29 H26 Mo2 S4
• Calculated formula: C29 H26 Mo2 S4
• SMILES: [Mo]12345678([Mo]9%10%11%12%13%14([S]1C(=C([S]39)C#Cc1ccccc1)c1ccccc1)([S]2C[S]4%10)[c]1([cH]%11[cH]%12[cH]%13[cH]%141)C)[c]1([cH]8[cH]7[cH]6[cH]51)C
• Title of publication: Reactions of Sulfido-Bridged Molybdenum Dimers with Diynes as a Route to Multinuclear Dithiolene Complexes
• Authors of publication: Newell, Rachel; Ohman, Claire; Rakowski DuBois, M.
• Journal of publication: Organometallics
• Year of publication: 2005
• Journal volume: 24
• Journal issue: 18
• Pages of publication: 4406
• a: 17.5179 ± 0.0013 Å
• b: 11.9804 ± 0.0009 Å
• c: 25.3939 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5329.5 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 258 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1884
• Residual factor for significantly intense reflections: 0.0802
• Weighted residual factors for significantly intense reflections: 0.1511
• Weighted residual factors for all reflections included in the refinement: 0.192
• Goodness-of-fit parameter for all reflections included in the refinement: 0.951
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No