Information card for entry 1566078

Structure parameters

• Formula: C123 H80 S6
• Calculated formula: C123 H80 S6
• Title of publication: Phenylene segments of zigzag carbon nanotubes synthesized by metal-mediated dimerization
• Authors of publication: Chen, Xuan-Wen; Chu, Ke-Shan; Wei, Rong-Jing; Qiu, Zhen-Lin; Tang, Chun; Tan, Yuan-Zhi
• Journal of publication: Chemical Science
• Year of publication: 2022
• a: 10.8159 ± 0.0002 Å
• b: 18.1529 ± 0.0004 Å
• c: 25.9016 ± 0.0005 Å
• α: 74.817 ± 0.002°
• β: 83.098 ± 0.002°
• γ: 82.344 ± 0.002°
• Cell volume: 4844.88 ± 0.18 ų
• Cell temperature: 100 ± 0.6 K
• Ambient diffraction temperature: 100 ± 0.6 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: 0.0753
• Residual factor for significantly intense reflections: 0.0623
• Weighted residual factors for significantly intense reflections: 0.1688
• Weighted residual factors for all reflections included in the refinement: 0.18
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No