Information card for entry 1548327

Structure parameters

• Formula: C96 H3 Cl27
• Calculated formula: C96 H3 Cl27
• SMILES: Clc1c2c3c4c5c6c(c3)c3c(Cl)c(c(Cl)c7c8c9c(c(Cl)c(c8Cl)Cl)c8c(c(Cl)c(c%10c%11c%12c%13c(c%14c%15c%12c%12c%16c%17c%18c(c(c(Cl)c(c%18c%18c%19c%17c%17c%20c(c%21cc%22c%23c%24c(c(c5%14)c5c4c4c%14c%25c(c%26c(c%14c%235)c%22c(Cl)c(c%26Cl)Cl)c(c(Cl)c(c%25c(c24)c(c1Cl)Cl)Cl)Cl)c%15c%16c%17c%21%24)c(c(Cl)c(c%20c%19c(c(Cl)c%18Cl)Cl)Cl)Cl)Cl)Cl)c%12c%11)c6c(c9c%13c8%10)c37)Cl)Cl)Cl
• 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: 36.715 ± 0.004 Å
• b: 22.1591 ± 0.0012 Å
• c: 24.607 ± 0.003 Å
• α: 90°
• β: 116.242 ± 0.014°
• γ: 90°
• Cell volume: 17956 ± 4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• 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: 0.1245
• Residual factor for significantly intense reflections: 0.062
• Weighted residual factors for significantly intense reflections: 0.1431
• Weighted residual factors for all reflections included in the refinement: 0.1681
• Goodness-of-fit parameter for all reflections included in the refinement: 0.811
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No