Crystallography Open Database

Information card for entry 2238868

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Structure parameters

Chemical name	2-[(<i>E</i>)-2-(4-Methoxyphenyl)ethenyl]-1-methylpyridinium iodide
Formula	C15 H16 I N O
Calculated formula	C15 H16 I N O
SMILES	c1cccc(/C=C/c2ccc(cc2)OC)[n+]1C.[I-]
Title of publication	2-[(<i>E</i>)-2-(4-Methoxyphenyl)ethenyl]-1-methylpyridinium iodide
Authors of publication	Senthil, K.; Kalainathan, S.; RubanKumar, A.; Ramkumar, V.; Podder, Jiban
Journal of publication	Acta Crystallographica Section E
Year of publication	2013
Journal volume	69
Journal issue	12
Pages of publication	o1848
a	7.176 ± 0.0003 Å
b	8.6895 ± 0.0004 Å
c	12.1555 ± 0.0006 Å
α	92.645 ± 0.002°
β	92.115 ± 0.002°
γ	103.781 ± 0.002°
Cell volume	734.47 ± 0.06 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0217
Residual factor for significantly intense reflections	0.0204
Weighted residual factors for significantly intense reflections	0.0512
Weighted residual factors for all reflections included in the refinement	0.0523
Goodness-of-fit parameter for all reflections included in the refinement	1.089
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
301806 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure.	2238868.cif
176798	2016-02-21	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23.	2238868.cif
92180	2014-01-12	cif/ Adding structures of 2238868 via cif-deposit CGI script.	2238868.cif