Information card for entry 4504870

Structure parameters

• Formula: C59 H85 N3
• Calculated formula: C59 H85 N3
• SMILES: CCCCCCCCCCCCCCCCc1ccc(cc1)/N=C/c1ccc2c(c1)c1c(ccc(c1)/C=N/c1ccc(cc1)CCCCCCCCCCCCCCCC)n2C
• Title of publication: Design of Potentially Photorefractive Liquid Crystalline Materials: Derivatives of 3,6-Disubstituted Carbazole
• Authors of publication: Belloni, Maura; Kariuki, Benson M.; Manickam, M.; Wilkie, John; Preece, Jon A.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2005
• Journal volume: 5
• Journal issue: 4
• Pages of publication: 1443
• a: 9.0912 ± 0.0004 Å
• b: 7.8877 ± 0.0003 Å
• c: 72.467 ± 0.003 Å
• α: 90°
• β: 91.103 ± 0.003°
• γ: 90°
• Cell volume: 5195.5 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.0622
• Residual factor for significantly intense reflections: 0.0547
• Weighted residual factors for significantly intense reflections: 0.1387
• Weighted residual factors for all reflections included in the refinement: 0.1429
• Goodness-of-fit parameter for all reflections included in the refinement: 1.139
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No