Information card for entry 1566076

Structure parameters

• Formula: C45 H28 S2
• Calculated formula: C45 H28 S2
• SMILES: c1cc2c3ccc(cc3)c3cc4cc(ccc4cc3)c3ccc(c4ccc(c5cc6cc(ccc6cc5)c1cc2)cc4)cc3.S=C=S
• 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: 22.7656 ± 0.001 Å
• b: 5.8183 ± 0.0002 Å
• c: 26.2196 ± 0.0012 Å
• α: 90°
• β: 111.135 ± 0.005°
• γ: 90°
• Cell volume: 3239.4 ± 0.3 ų
• Cell temperature: 99.8 ± 0.6 K
• Ambient diffraction temperature: 99.8 ± 0.6 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: 0.0937
• Residual factor for significantly intense reflections: 0.0813
• Weighted residual factors for significantly intense reflections: 0.1978
• Weighted residual factors for all reflections included in the refinement: 0.2039
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No