Crystallography Open Database

Information card for entry 7224769

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Structure parameters

Formula	C15 H16 I N O
Calculated formula	C15 H16 I N O
SMILES	[I-].Oc1ccc(cc1)/C=C/c1[n+](cccc1)CC
Title of publication	Investigation on the growth, structural, HOMO-LUMO and optical studies of 1-Ethyl -2-[2-(4-hydroxy-phenyl)-vinyl]-pyridinium iodide (HSPI) - A new stilbazolium derivative for third-order NLO applications
Authors of publication	Nivetha, K.; Kalainathan, S.; Yamada, Manabu; Kondo, Yoshihiko; Hamada, Fumio
Journal of publication	RSC Adv.
Year of publication	2016
a	13.4644 ± 0.0013 Å
b	15.4909 ± 0.0013 Å
c	14.8626 ± 0.0013 Å
α	90°
β	110.524 ± 0.003°
γ	90°
Cell volume	2903.2 ± 0.5 Å³
Cell temperature	110 K
Ambient diffraction temperature	110 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for significantly intense reflections	0.0478
Weighted residual factors for all reflections included in the refinement	0.1128
Goodness-of-fit parameter for all reflections included in the refinement	1.12
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301865 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure.	7224769.cif
180652	2016-03-31	cif/ Adding structures of 7224769 via cif-deposit CGI script.	7224769.cif