Information card for entry 1558177

Structure parameters

• Formula: C96 H74 Cl6
• Calculated formula: C96 H74 Cl6
• Title of publication: Synthesis of Cycloiptycenes from Carbon Nanobelt
• Authors of publication: Shudo, Hiroki; Kuwayama, Motonobu; Segawa, Yasutomo; Itami, Kenichiro
• Journal of publication: Chemical Science
• Year of publication: 2020
• a: 13.9419 ± 0.0003 Å
• b: 18.9963 ± 0.0003 Å
• c: 14.6207 ± 0.0003 Å
• α: 90°
• β: 97.9869 ± 0.0019°
• γ: 90°
• Cell volume: 3834.65 ± 0.13 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123.15 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0953
• Residual factor for significantly intense reflections: 0.0732
• Weighted residual factors for significantly intense reflections: 0.2204
• Weighted residual factors for all reflections included in the refinement: 0.239
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No