Crystallography Open Database

Information card for entry 1556640

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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 Å³
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 F_obs	No

Version history

Revision	Date	Message	Files
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1556640.cif
245359	2019-12-19	cif/ Adding structures of 1556640 via cif-deposit CGI script.	1556640.cif