Information card for entry 7056186

Structure parameters

• Formula: C23 H28 N O4
• Calculated formula: C23 H28 N O4
• SMILES: O(C1C=C/C(C(=O)C=1)=C/Nc1c(c(C(=O)O)ccc1)C)CCCCCCCC
• Title of publication: Orthogonal smectic and nematic ordering in three-ring polar bent-core molecules with anti-parallel arrangement
• Authors of publication: Pal, Santanu Kumar; Kaur, Supreet; Punjani, Vidhika; Mohiuddin, Golam
• Journal of publication: New J. Chem.
• Year of publication: 2017
• Journal volume: 41
• Journal issue: 13
• Pages of publication: 5403 - 5411
• a: 11.1904 ± 0.0016 Å
• b: 13.7744 ± 0.0017 Å
• c: 14.105 ± 0.002 Å
• α: 90°
• β: 102.815 ± 0.006°
• γ: 90°
• Cell volume: 2120 ± 0.5 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 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: 0.122
• Residual factor for significantly intense reflections: 0.0756
• Weighted residual factors for significantly intense reflections: 0.1928
• Weighted residual factors for all reflections included in the refinement: 0.2453
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No