Information card for entry 1548323

Structure parameters

• Formula: C44 Cl18 S4
• Calculated formula: C44 Cl18 S4
• SMILES: Clc1c2c3c(c(Cl)c1Cl)c1c(Cl)c(Cl)c(Cl)c4c1c1c3c3c5c(c(Cl)c(Cl)c(Cl)c25)c2c(Cl)c(Cl)c(Cl)c5c2c3c2c1c1c4c(Cl)c(Cl)c(Cl)c1c1c2c5c(Cl)c(Cl)c1Cl.S=C=S.S=C=S
• 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: 9.1469 ± 0.0018 Å
• b: 10.368 ± 0.002 Å
• c: 12.092 ± 0.002 Å
• α: 86.48 ± 0.03°
• β: 88.75 ± 0.03°
• γ: 75.41 ± 0.03°
• Cell volume: 1107.6 ± 0.4 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1578
• Residual factor for significantly intense reflections: 0.091
• Weighted residual factors for significantly intense reflections: 0.2284
• Weighted residual factors for all reflections included in the refinement: 0.2833
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No