Crystallography Open Database

Information card for entry 7228622

Preview

Coordinates	7228622.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	4-pentyloxybenzylidene-4'-chloroaniline
Chemical name	4-pentyloxybenzylidene-4'-chloroaniline
Formula	C18 H20 Cl N O
Calculated formula	C18 H20 Cl N O
SMILES	c1(ccc(cc1)Cl)/N=C/c1ccc(cc1)OCCCCC
Title of publication	Structure and molecular packing in smectic BCr and Ad phases of Schiff base liquid crystal compounds through analyses of layer spacing, entropy and crystal structure
Authors of publication	Yamamura, Yasuhisa; Murakoshi, Takahito; Iwagaki, Sakiko; Osiecka, Natalia; Galewski, Zbigniew; Saitoh, Hideki; Hishida, Mafumi; Massalska-Arodz, Maria; SAITO, Kazuya
Journal of publication	Phys. Chem. Chem. Phys.
Year of publication	2017
a	18.4072 ± 0.0007 Å
b	8.61246 ± 0.00016 Å
c	9.9664 ± 0.0002 Å
α	93.7782 ± 0.0016°
β	90.5052 ± 0.0014°
γ	95.6436 ± 0.001°
Cell volume	1568.72 ± 0.07 Å³
Cell temperature	106 ± 1 K
Ambient diffraction temperature	106 ± 1 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	0.0834
Residual factor for significantly intense reflections	0.0786
Weighted residual factors for significantly intense reflections	0.2945
Weighted residual factors for all reflections included in the refinement	0.2983
Goodness-of-fit parameter for all reflections included in the refinement	1.246
Diffraction radiation wavelength	1.5412 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
198358 (current)	2017-07-04	cif/ Adding structures of 7228620, 7228621, 7228622 via cif-deposit CGI script.	7228622.cif