Information card for entry 1551028

Structure parameters

• Formula: C39 H43 Cl2 N3 O4
• Calculated formula: C39 H43 Cl2 N3 O4
• SMILES: Clc1c(/N=N/c2ccc(Cl)cc2)ccc(OC(=O)c2c(c(/N=C/c3c(O)cc(OCCCCCCCCCCCC)cc3)ccc2)C)c1
• Title of publication: Structural Understanding, Photoswitchability, and Supergelation of a New Class of Four Ring-Based Bent-Shaped Liquid Crystal.
• Authors of publication: Begum, Nazma; Kaur, Supreet; Mohiuddin, Golam; Nandi, Rajib; Gupta, Santosh Prasad; Rao, Nandiraju V. S.; Pal, Santanu Kumar
• Journal of publication: The journal of physical chemistry. B
• Year of publication: 2019
• a: 7.2493 ± 0.001 Å
• b: 9.8263 ± 0.0014 Å
• c: 26.749 ± 0.004 Å
• α: 88.713 ± 0.012°
• β: 87.642 ± 0.012°
• γ: 72.098 ± 0.013°
• Cell volume: 1811.5 ± 0.5 ų
• Cell temperature: 298 ± 0.2 K
• Ambient diffraction temperature: 298 ± 0.2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1761
• Residual factor for significantly intense reflections: 0.0706
• Weighted residual factors for significantly intense reflections: 0.1565
• Weighted residual factors for all reflections included in the refinement: 0.2344
• Goodness-of-fit parameter for all reflections included in the refinement: 0.97
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No