Crystallography Open Database

Information card for entry 7246622

Preview

Coordinates	7246622.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H28 Cl5 N O2
Calculated formula	C27 H28 Cl5 N O2
SMILES	c1(c(c(c(c(c1Cl)Cl)Cl)Cl)Cl)O.c1cc(ccn1)/C=C/c1ccc(cc1)OCCCCCCCC
Title of publication	Hydrogen-bonded liquid crystals formed from 4-alkoxystilbazoles and chlorophenols
Authors of publication	Johnson, Oliver D.; Wainwright, Stephen G.; Whitwood, Adrian C.; Bruce, Duncan W.
Journal of publication	CrystEngComm
Year of publication	2023
Journal volume	25
Journal issue	18
Pages of publication	2778 - 2788
a	7.938 ± 0.009 Å
b	11.115 ± 0.013 Å
c	15.689 ± 0.018 Å
α	74.87 ± 0.02°
β	87.11 ± 0.02°
γ	83.09 ± 0.02°
Cell volume	1326 ± 3 Å³
Cell temperature	110.15 K
Ambient diffraction temperature	110.15 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	0.0735
Residual factor for significantly intense reflections	0.0541
Weighted residual factors for significantly intense reflections	0.1418
Weighted residual factors for all reflections included in the refinement	0.1578
Goodness-of-fit parameter for all reflections included in the refinement	1.021
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
284262 (current)	2023-06-05	cif/ Updating files of 7246619, 7246620, 7246621, 7246622 Original log message: Adding full bibliography for 7246619--7246622.cif.	7246622.cif
282639	2023-04-15	cif/ Adding structures of 7246619, 7246620, 7246621, 7246622 via cif-deposit CGI script.	7246622.cif