Information card for entry 1566073

Structure parameters

• Formula: C37 H24 S2
• Calculated formula: C37 H24 S2
• SMILES: c12ccc(cc2)c2cc(c3ccc(cc3)c3ccc(c4cc(c5ccc1cc5)ccc4)cc3)ccc2.C(=S)=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: 21.2609 ± 0.0008 Å
• b: 17.4543 ± 0.0008 Å
• c: 7.089 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2630.69 ± 0.19 ų
• Cell temperature: 100 ± 0.5 K
• Ambient diffraction temperature: 100 ± 0.5 K
• Number of distinct elements: 3
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0631
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for significantly intense reflections: 0.1139
• Weighted residual factors for all reflections included in the refinement: 0.1265
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No