Information card for entry 1548325

Structure parameters

• Formula: C60 Cl22
• Calculated formula: C60 Cl22
• SMILES: Clc1c2c3c4c5c6c7c8c9c(c(Cl)c(Cl)c8c8c(Cl)c(Cl)c(Cl)c%10c%11c%12c(c5c5c(c(Cl)c(Cl)c(Cl)c5c%12c(Cl)c(Cl)c%11Cl)c4c1Cl)c7c8%10)c1c4c5c9c6c3c3c6c(c7c(c53)c(c4c(Cl)c(Cl)c1Cl)c(Cl)c(Cl)c7Cl)c(Cl)c(Cl)c(Cl)c26
• 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: 27.683 ± 0.006 Å
• b: 21.998 ± 0.004 Å
• c: 21.006 ± 0.004 Å
• α: 90°
• β: 91.15 ± 0.03°
• γ: 90°
• Cell volume: 12789 ± 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: 0.0978
• Residual factor for significantly intense reflections: 0.0651
• Weighted residual factors for significantly intense reflections: 0.1289
• Weighted residual factors for all reflections included in the refinement: 0.1397
• Goodness-of-fit parameter for all reflections included in the refinement: 0.925
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No