Information card for entry 1556641

Structure parameters

• Formula: C33 H32 Cl N3 O4
• Calculated formula: C33 H32 Cl N3 O4
• SMILES: Clc1ccc(/N=N/c2c(cc(OC(=O)c3c(c(/N=C/c4c(O)cc(OCCCCC)cc4)ccc3)C)cc2)C)cc1
• 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: 8.276 ± 0.0007 Å
• b: 9.9957 ± 0.0006 Å
• c: 17.6584 ± 0.0019 Å
• α: 90.12 ± 0.007°
• β: 99.083 ± 0.008°
• γ: 95.775 ± 0.006°
• Cell volume: 1434.9 ± 0.2 ų
• Cell temperature: 100 ± 0.2 K
• Ambient diffraction temperature: 100 ± 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: 0.0948
• Residual factor for significantly intense reflections: 0.0623
• Weighted residual factors for significantly intense reflections: 0.1493
• Weighted residual factors for all reflections included in the refinement: 0.185
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No