Crystallography Open Database

Information card for entry 1556641

Preview

Coordinates	1556641.cif
Original paper (by DOI)	HTML

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 Å³
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 F_obs	No

Version history

Revision	Date	Message	Files
245360 (current)	2019-12-19	cif/ Adding structures of 1556641 via cif-deposit CGI script.	1556641.cif