Information card for entry 1551489

Structure parameters

• Formula: C84 H34 Cl8
• Calculated formula: C84 H34 Cl8
• SMILES: c12c3c4c5c1c1c6c7c5c5c8c4c4c9c3c3c%10c2c2c1c1c%11c%12c6c(c6c7c(c7c5c(c5c8c(c8c4c(c4c9c(c9c3c(c3c%10c(c%10c2c(ccc%10)c1ccc%11)ccc3)ccc9)ccc4)ccc8)ccc5)ccc7)ccc6)ccc%12.ClC(Cl)C(Cl)Cl.C(C(Cl)Cl)(Cl)Cl
• Title of publication: A grossly warped nanographene and the consequences of multiple odd-membered-ring defects
• Authors of publication: Katsuaki Kawasumi; Qianyan Zhang; Yasutomo Segawa; Lawrence T. Scott; Kenichiro Itami
• Journal of publication: Nature Chemistry
• Year of publication: 2013
• Journal volume: 5
• Pages of publication: 739 - 744
• a: 10.181 ± 0.002 Å
• b: 16.443 ± 0.003 Å
• c: 18.458 ± 0.005 Å
• α: 72.977 ± 0.017°
• β: 83.516 ± 0.018°
• γ: 72.387 ± 0.015°
• Cell volume: 2815.1 ± 1.1 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 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: 0.2215
• Residual factor for significantly intense reflections: 0.1222
• Weighted residual factors for significantly intense reflections: 0.3111
• Weighted residual factors for all reflections included in the refinement: 0.3814
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No