Information card for entry 4075936

Structure parameters

• Common name: bis adduct of 1,4 diphenylbutadiyne (3)
• Formula: C42 H42 Mo4 S8
• Calculated formula: C42 H42 Mo4 S8
• SMILES: [Mo]12345678([Mo]9%10%11%12%13%14([S]1C(=C([S]39)c1ccccc1)C1=C([S]3[Mo]9%15%16%17%18%19%20([Mo]%21%22%23%24%253([S]9C[S]%16%21)([S]1%15)[cH]1[c]%25([cH]%24[cH]%23[cH]%221)C)[cH]1[cH]%17[cH]%18[cH]%19[c]%201C)c1ccccc1)([S]2C[S]4%10)[cH]1[c]%14([cH]%13[cH]%12[cH]%111)C)[cH]1[cH]5[cH]6[cH]7[c]81C
• 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: 14.8754 ± 0.0006 Å
• b: 16.9565 ± 0.0007 Å
• c: 16.4576 ± 0.0006 Å
• α: 90°
• β: 92.887 ± 0.001°
• γ: 90°
• Cell volume: 4145.9 ± 0.3 ų
• Cell temperature: 138 ± 2 K
• Ambient diffraction temperature: 138 ± 2 K
• Number of distinct elements: 4
• 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: 0.078
• Residual factor for significantly intense reflections: 0.0484
• Weighted residual factors for significantly intense reflections: 0.1147
• Weighted residual factors for all reflections included in the refinement: 0.1306
• Goodness-of-fit parameter for all reflections included in the refinement: 0.997
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No