Information card for entry 7105894

Structure parameters

• Formula: C209 H66 N2 S2 W2
• Calculated formula: C209 H66 N2 S2 W2
• SMILES: C(C)#[N][W]12345(#Cc6ccccc6)([c]6(c7ccccc7)[c]1([c]2(c1ccccc1)[c]3(c1ccccc1)[c]46c1ccccc1)c1ccccc1)C12C35c4c5c6c3c3c7c1c1c8c2c2c4c4c9c5c5c%10c6c6c3c3c7c7c1c1c%11c8c8c%12c%13c(c4c28)c2c9c5c4c5c%10c6c6c3c3c8c6c5c5c6c8c(c1c73)c(c6c%13c2c45)c%11%12.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: 14.4291 ± 0.0011 Å
• b: 19.7374 ± 0.0015 Å
• c: 23.943 ± 0.0018 Å
• α: 103.749 ± 0.002°
• β: 90.42 ± 0.002°
• γ: 104.503 ± 0.001°
• Cell volume: 6396.1 ± 0.8 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: 0.1042
• Residual factor for significantly intense reflections: 0.0624
• Weighted residual factors for significantly intense reflections: 0.1615
• Weighted residual factors for all reflections included in the refinement: 0.1859
• Goodness-of-fit parameter for all reflections included in the refinement: 0.726
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No