Crystallography Open Database

Information card for entry 2311504

Preview

Coordinates	2311504.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	4-Methyl-1-(3-phenoxypropyl)pyridinium bromide
Formula	C15 H18 Br N O
Calculated formula	C15 H18 Br N O
SMILES	[Br-].c1(ccccc1)OCCC[n+]1ccc(cc1)C
Title of publication	Synthesis and crystal structure of a new pyridinium bromide salt: 4-methyl-1-(3-phen-oxy-prop-yl)pyridinium bromide.
Authors of publication	Said, Musa A.; Aouad, Mohamed R.; Hughes, David L.; Almehmadi, Meshal A.; Messali, Mouslim
Journal of publication	Acta crystallographica. Section E, Crystallographic communications
Year of publication	2017
Journal volume	73
Journal issue	Pt 12
Pages of publication	1831 - 1834
a	10.3615 ± 0.0003 Å
b	13.8916 ± 0.0006 Å
c	20.2121 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	2909.29 ± 0.19 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 1 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0561
Residual factor for significantly intense reflections	0.045
Weighted residual factors for significantly intense reflections	0.0827
Weighted residual factors for all reflections included in the refinement	0.0865
Goodness-of-fit parameter for all reflections included in the refinement	1.199
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	Mo-Kα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
245939 (current)	2019-12-25	cif/ Adding structures of 2311504 via cif-deposit CGI script.	2311504.cif