Information card for entry 4117247

Structure parameters

• Formula: C50 H20 Cl10
• Calculated formula: C50 H20 Cl10
• SMILES: c12c3c4c5c1c1c(cc5c(cc4c(cc3c(cc2c(c1)c1c(Cl)cccc1Cl)c1c(Cl)cccc1Cl)c1c(Cl)cccc1Cl)c1c(Cl)cccc1Cl)c1c(Cl)cccc1Cl
• Title of publication: A Short, Rigid, Structurally Pure Carbon Nanotube by Stepwise Chemical Synthesis
• Authors of publication: Lawrence T. Scott; Edward A. Jackson; Qianyan Zhang; Brian D. Steinberg; Mihail Bancu; Bo Li
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 107 - 110
• a: 27.6998 ± 0.0019 Å
• b: 8.0335 ± 0.0006 Å
• c: 19.1504 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4261.5 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0547
• Residual factor for significantly intense reflections: 0.0467
• Weighted residual factors for significantly intense reflections: 0.103
• Weighted residual factors for all reflections included in the refinement: 0.1073
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No