Information card for entry 7120103

Structure parameters

• Formula: C130 H174 O6
• Calculated formula: C130 H174 O6
• SMILES: C1(=C=C=C(C#CC(=C=C=C(C#CC(=C=C=C(C#C1)c1ccccc1)c1ccccc1)C#Cc1cc(c(c(c1)OCCCCCCCCCCCC)OCCCCCCCCCCCC)OCCCCCCCCCCCC)c1ccccc1)c1ccccc1)C#Cc1cc(c(c(c1)OCCCCCCCCCCCC)OCCCCCCCCCCCC)OCCCCCCCCCCCC
• Title of publication: 3D and 2D Supramolecular Assemblies and Thermotropic Behavior of a Carbo-benzenic Mesogen
• Authors of publication: Zhu, Chongwei; Wang, Tsai-Hui; Su, Chien-Jhang; Lee, Shern-Long; Rives, Arnaud; Duhayon, Carine; Kauffmann, Brice; Maraval, Valérie; CHEN, Chun-hsien; Hsu, Hsiu-Fu; Chauvin, Remi
• Journal of publication: Chem. Commun.
• Year of publication: 2017
• a: 49.45 ± 0.02 Å
• b: 15.293 ± 0.011 Å
• c: 7.3526 ± 0.0014 Å
• α: 90°
• β: 91.49 ± 0.03°
• γ: 90°
• Cell volume: 5558 ± 5 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 3
• 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: 0.3147
• Residual factor for significantly intense reflections: 0.2568
• Weighted residual factors for all reflections: 0.3463
• Weighted residual factors for significantly intense reflections: 0.2735
• Weighted residual factors for all reflections included in the refinement: 0.268
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9377
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No