Crystallography Open Database

Information card for entry 1551028

Preview

Coordinates	1551028.cif
Original paper (by DOI)	HTML

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 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	0.1761
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 F_obs	No

Version history

Revision	Date	Message	Files
215112 (current)	2019-05-13	cif/ Adding structures of 1551028 via cif-deposit CGI script.	1551028.cif