Crystallography Open Database

Information card for entry 7246432

Preview

Coordinates	7246432.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	4-[4-(4-Methoxyphenyl)-1,3-butadienyl]-1-methylpyridinium 4-chlorobenzene sulfonate
Formula	C23 H22 Cl N O4 S
Calculated formula	C23 H22 Cl N O4 S
Title of publication	4-[4-(4-Methoxyphenyl)-1,3-butadienyl]-1-methylpyridinium 4-chlorobenzene sulphonate (MBMPCBS) – an efficient nonlinear optical crystal with superior thermal stability
Authors of publication	Arul, Anand; Ramaclus, Jerald Vijay
Journal of publication	CrystEngComm
Year of publication	2023
Journal volume	25
Journal issue	17
Pages of publication	2534 - 2545
a	18.8216 ± 0.0002 Å
b	9.2134 ± 0.0002 Å
c	12.654 ± 0.0004 Å
α	90°
β	99.552 ± 0.007°
γ	90°
Cell volume	2163.92 ± 0.1 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	6
Space group number	7
Hermann-Mauguin space group symbol	P 1 c 1
Hall space group symbol	P -2yc
Residual factor for all reflections	0.0726
Residual factor for significantly intense reflections	0.0583
Weighted residual factors for significantly intense reflections	0.1462
Weighted residual factors for all reflections included in the refinement	0.1582
Goodness-of-fit parameter for all reflections included in the refinement	1.043
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
283200 (current)	2023-05-05	cif/ Updating files of 7246432, 7246433 Original log message: Adding full bibliography for 7246432--7246433.cif.	7246432.cif
281875	2023-03-15	cif/ Adding structures of 7246432, 7246433 via cif-deposit CGI script.	7246432.cif