Information card for entry 1556640

Structure parameters

• Formula: C35 H36 Cl N3 O4
• Calculated formula: C35 H36 Cl N3 O4
• SMILES: c1c(ccc(c1)/N=N/c1ccc(OC(=O)c2cccc(/N=C/c3ccc(OCCCCCCC)cc3O)c2C)c(c1)C)Cl
• Title of publication: Photoswitchable Bent-Core Nematic Liquid Crystals with Methylated Azobenzene Wing Exhibiting Optic-Field-Enhanced Fréedericksz Transition Effect
• Authors of publication: Begum, Nazma; Kaur, Supreet; Xiang, Ying; Yin, Heng; Mohiuddin, Golam; Rao, Nandiraju V. S.; Pal, Santanu Kumar
• Journal of publication: The Journal of Physical Chemistry C
• Year of publication: 2019
• a: 8.3765 ± 0.0004 Å
• b: 9.2524 ± 0.0004 Å
• c: 21.5856 ± 0.0008 Å
• α: 92.541 ± 0.003°
• β: 91.378 ± 0.004°
• γ: 109.089 ± 0.004°
• Cell volume: 1578.08 ± 0.12 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: 0.1462
• Residual factor for significantly intense reflections: 0.07
• Weighted residual factors for significantly intense reflections: 0.1827
• Weighted residual factors for all reflections included in the refinement: 0.2598
• Goodness-of-fit parameter for all reflections included in the refinement: 0.984
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No