Information card for entry 7055041

Structure parameters

• Formula: C56 H70 N2 O6
• Calculated formula: C56 H70 N2 O6
• SMILES: O=C(N1/C(C(=O)c2c1ccc(c2)c1ccc(OCCCCCCCCCCCC)cc1)=C1/N(C(=O)C)c2c(C1=O)cc(cc2)c1ccc(OCCCCCCCCCCCC)cc1)C
• Title of publication: Planar and distorted indigo as the core motif in novel chromophoric liquid crystals
• Authors of publication: Porada, Jan H.; Neudörfl, Jörg-M.; Blunk, Dirk
• Journal of publication: New J. Chem.
• Year of publication: 2015
• Journal volume: 39
• Journal issue: 11
• Pages of publication: 8291
• a: 8.3342 ± 0.0008 Å
• b: 55.144 ± 0.005 Å
• c: 10.6926 ± 0.001 Å
• α: 90°
• β: 104.663 ± 0.001°
• γ: 90°
• Cell volume: 4754.1 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.104
• Residual factor for significantly intense reflections: 0.0475
• Weighted residual factors for significantly intense reflections: 0.1043
• Weighted residual factors for all reflections included in the refinement: 0.132
• Goodness-of-fit parameter for all reflections included in the refinement: 0.918
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No