Information card for entry 1548324

Structure parameters

• Formula: C48 Cl18
• Calculated formula: C48 Cl18
• SMILES: Clc1c(Cl)c2c(Cl)c(Cl)c3c4c5c6c7c8c9c%10c(c(Cl)c(Cl)c9c(Cl)c(Cl)c8c(Cl)c(Cl)c37)c3c(Cl)c(Cl)c7c8c3c(c3c9c8c(c(Cl)c(Cl)c9c8c(c(c1c(Cl)c8Cl)c24)c53)c(Cl)c7Cl)c6%10
• 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: 12.861 ± 0.002 Å
• b: 28.435 ± 0.004 Å
• c: 10.629 ± 0.003 Å
• α: 90°
• β: 97.155 ± 0.018°
• γ: 90°
• Cell volume: 3856.8 ± 1.4 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: 0.0988
• Residual factor for significantly intense reflections: 0.0825
• Weighted residual factors for significantly intense reflections: 0.239
• Weighted residual factors for all reflections included in the refinement: 0.2542
• Goodness-of-fit parameter for all reflections included in the refinement: 1.143
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No