Information card for entry 1566075

Structure parameters

• Formula: C68 H44
• Calculated formula: C68 H44
• SMILES: c12c3ccc(c4ccc(c5ccc(C6=CC=C(C=C6)c6ccc7c(c6)cc(cc7)c6ccc(c7ccc(c8ccc(c9ccc(c%10ccc(c(c1)c%10)cc2)cc9)cc8)cc7)cc6)cc5)cc4)cc3
• 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: 18.1646 ± 0.0004 Å
• b: 6.4798 ± 0.0001 Å
• c: 25.8994 ± 0.0005 Å
• α: 90°
• β: 107.36 ± 0.002°
• γ: 90°
• Cell volume: 2909.58 ± 0.1 ų
• Cell temperature: 99.9 ± 0.5 K
• Ambient diffraction temperature: 99.9 ± 0.5 K
• Number of distinct elements: 2
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0517
• Residual factor for significantly intense reflections: 0.0458
• Weighted residual factors for significantly intense reflections: 0.1237
• Weighted residual factors for all reflections included in the refinement: 0.1285
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No