Crystallography Open Database

Information card for entry 7246433

Preview

Coordinates	7246433.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	4-[4-(4-Methoxyphenyl)-1,3-butadienyl]-1-methylpyridinium Iodide
Formula	C17 H18 I N O
Calculated formula	C17 H18 I N O
SMILES	c1(ccc(cc1)/C=C/C=C/c1cc[n+](cc1)C)OC.[I-]
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	6.3116 ± 0.0012 Å
b	7.6593 ± 0.0013 Å
c	33.65 ± 0.006 Å
α	90°
β	91.663 ± 0.006°
γ	90°
Cell volume	1626 ± 0.5 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 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	0.0417
Residual factor for significantly intense reflections	0.0408
Weighted residual factors for significantly intense reflections	0.1191
Weighted residual factors for all reflections included in the refinement	0.1203
Goodness-of-fit parameter for all reflections included in the refinement	1.176
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
283200 (current)	2023-05-05	cif/ Updating files of 7246432, 7246433 Original log message: Adding full bibliography for 7246432--7246433.cif.	7246433.cif
281875	2023-03-15	cif/ Adding structures of 7246432, 7246433 via cif-deposit CGI script.	7246433.cif