Information card for entry 7126092

Structure parameters

• Formula: C62 H53 Cl6 N3
• Calculated formula: C62 H53 Cl6 N3
• SMILES: ClC(Cl)Cl.ClC(Cl)Cl.N/1=C/c2cc(c3cc4cc(c3)c3c(ccc(c3)/C=N/Cc3ccc(c(c5cc(c6c(ccc(C1)c6)C)cc(c5)c1cc(ccc1C)C/N=C/c1ccc(c4c1)C)c3)C)C)c(cc2)C
• Title of publication: High yielding self-assembly favored by preorganization.
• Authors of publication: Zhang, Chi; Jiao, Tianyu; Tong, Lu; Wang, Hongye; Pan, Yuanjiang; Li, Hao
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 27
• Pages of publication: 3903 - 3906
• a: 13.119 ± 0.003 Å
• b: 15.227 ± 0.002 Å
• c: 15.449 ± 0.004 Å
• α: 106.247 ± 0.006°
• β: 109.671 ± 0.008°
• γ: 101.252 ± 0.007°
• Cell volume: 2643.3 ± 1 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 169.95 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1661
• Residual factor for significantly intense reflections: 0.0743
• Weighted residual factors for significantly intense reflections: 0.1785
• Weighted residual factors for all reflections included in the refinement: 0.2282
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No