Information card for entry 1548326

Structure parameters

• Formula: C60 Cl24
• Calculated formula: C60 Cl24
• SMILES: Clc1c2c3c(Cl)c(Cl)c(Cl)c(Cl)c3c3c(Cl)c(Cl)c4c5c6c7c8c9c%10c%11c%12c%13c(c(Cl)c(Cl)c%12c%12c(Cl)c(Cl)c%14c(c6c(c6c(Cl)c(Cl)c(Cl)c(Cl)c%146)c(Cl)c5Cl)c%12c7%11)c5c(c(Cl)c(Cl)c(Cl)c5Cl)c5c%13c%10c(c(c9c2c3c48)c1Cl)c(Cl)c5Cl
• Title of publication: Atomically precise edge chlorination of nanographenes and its application in graphene nanoribbons
• Authors of publication: Yuan-Zhi Tan; Bo Yang; Khaled Parvez; Akimitsu Narita; Silvio Osella; David Beljonne; Xinliang Feng; Klaus Mullen
• Journal of publication: Nature Communications
• Year of publication: 2013
• Journal volume: 4
• Pages of publication: 2646
• a: 20.4128 ± 0.0007 Å
• b: 22.9777 ± 0.0006 Å
• c: 15.0794 ± 0.0005 Å
• α: 90°
• β: 108.949 ± 0.004°
• γ: 90°
• Cell volume: 6689.5 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 2
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0479
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.0908
• Weighted residual factors for all reflections included in the refinement: 0.0959
• Goodness-of-fit parameter for all reflections included in the refinement: 0.994
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No