Information card for entry 4109574

Structure parameters

• Formula: C67 H6 O4 S2
• Calculated formula: C67 H6 O4 S2
• SMILES: C123c4c5c6c1c1c7c8C2(c2c9c4c4c%10c5c5c%11c6c6c1c1c7c7c%12c8c2c2c8c9c4c4c9c%10c5c5c%10c%11c6c6c1c1c7c7c%12c2c2c8c4c4c9c5c5c%10c6c1c1c7c2c4C51)C(=C(C3=O)OC)C(=O)OC.S=C=S
• Title of publication: Functionalization of Single-Walled Carbon Nanotubes and Fullerenes via a Dimethyl Acetylenedicarboxylate-4-Dimethylaminopyridine Zwitterion Approach
• Authors of publication: Wei Zhang; Timothy M. Swager
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 7714 - 7715
• a: 9.9162 ± 0.0002 Å
• b: 12.3631 ± 0.0003 Å
• c: 15.313 ± 0.0004 Å
• α: 89.386 ± 0.001°
• β: 84.283 ± 0.001°
• γ: 69.609 ± 0.001°
• Cell volume: 1750.33 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0753
• Residual factor for significantly intense reflections: 0.0699
• Weighted residual factors for significantly intense reflections: 0.1835
• Weighted residual factors for all reflections included in the refinement: 0.188
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No