Crystallography Open Database

Information card for entry 7213606

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Structure parameters

Formula	C22 H26 N2 O3 S2
Calculated formula	C22 H26 N2 O3 S2
SMILES	s1c(N(C)C)ccc1/C=C/c1cc[n+](cc1)C.S(=O)(=O)([O-])c1c(ccc(c1)C)C
Title of publication	Synthesis and crystal growth of thienyl-substituted pyridinium derivatives for second-order nonlinear optics
Authors of publication	Dai, Yiqiang; Tan, Jifeng; Ye, Ning; Yang, Zhou
Journal of publication	CrystEngComm
Year of publication	2014
Journal volume	16
Journal issue	4
Pages of publication	636
a	8.765 ± 0.003 Å
b	10.24 ± 0.004 Å
c	12.354 ± 0.005 Å
α	103.59 ± 0.005°
β	104.227 ± 0.006°
γ	91.636 ± 0.004°
Cell volume	1040.3 ± 0.7 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0606
Residual factor for significantly intense reflections	0.0558
Weighted residual factors for significantly intense reflections	0.135
Weighted residual factors for all reflections included in the refinement	0.1383
Goodness-of-fit parameter for all reflections included in the refinement	1.152
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
301864 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure.	7213606.cif
180467	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/36.	7213606.cif
105136	2014-03-11	cif/ Adding structures of 7213605, 7213606 via cif-deposit CGI script.	7213606.cif