Crystallography Open Database

Information card for entry 1557878

Preview

Coordinates	1557878.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	1-methy1-4-(4-chloropheny1)-2,6-diphenylpyridinium perchlorate
Formula	C24 H19 Cl2 N O4
Calculated formula	C24 Cl2 N O4
SMILES	Clc1ccc(c2cc([n+](C)c(c2)c2ccccc2)c2ccccc2)cc1.Cl(=O)(=O)(=O)[O-]
Title of publication	Substituent Effects on the Geometry of the Pyridine Ring in 1-Methyl-4-(4-R-phenyl)-2,6-diphenylpyridinium Perchlorates
Authors of publication	Anulewicz, Romana; Bak, Tomasz; Cyranski, Michal; Krygowski, Tadeusz Marek; Pawlak, Dorota; Pniewska, Barbara; Rasala, Danuta; Gawinecki, Ryszard
Journal of publication	Acta Chemica Scandinavica
Year of publication	1995
Journal volume	49
Pages of publication	515 - 523
a	13.12 ± 0.004 Å
b	11.853 ± 0.002 Å
c	14.182 ± 0.005 Å
α	90°
β	103.35 ± 0.03°
γ	90°
Cell volume	2145.9 ± 1.1 Å³
Ambient diffraction temperature	293 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0938
Residual factor for significantly intense reflections	0.0832
Weighted residual factors for significantly intense reflections	0.2177
Weighted residual factors for all reflections included in the refinement	0.2576
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
251074 (current)	2020-04-23	cif/ Adding structures of 1557878 via cif-deposit CGI script.	1557878.cif