Information card for entry 7105893

Structure parameters

• Formula: C105 H33 N S2 W
• Calculated formula: C105 H33 N S2 W
• SMILES: C12(C)c3c4c5c6c1c1C78C9(c3c3c%10c4c4c%11c5c5c%12c6c6c1c1c7c7c%13c%14c%15c(c3c9%13)c3c%10c4c4c9c%11c5c5c%10c9c9c4c3c%15c3c9c4c%10c9c5c%12c6c5c9c6c4c3c%14c7c6c15)[W]134568([c]7(c8ccccc8)[c]1([c]3(c1ccccc1)[c]4(c1ccccc1)[c]5([c]67c1ccccc1)c1ccccc1)c1ccccc1)=N2.C(=S)=S
• Title of publication: C60-induced alkyne-alkyne coupling and alkyne scission reactions of tungsten tris(diphenylacetylene) complex
• Authors of publication: Wen-Yann Yeh
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 1506
• a: 13.349 ± 0.009 Å
• b: 20.869 ± 0.014 Å
• c: 27.148 ± 0.018 Å
• α: 110.197 ± 0.008°
• β: 96.216 ± 0.01°
• γ: 91.607 ± 0.012°
• Cell volume: 7039 ± 8 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2403
• Residual factor for significantly intense reflections: 0.1044
• Weighted residual factors for significantly intense reflections: 0.2242
• Weighted residual factors for all reflections included in the refinement: 0.2685
• Goodness-of-fit parameter for all reflections included in the refinement: 0.889
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No