Crystallography Open Database

Information card for entry 7233888

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Structure parameters

Formula	C5 H6 I N3 O2
Calculated formula	C5 H6 I N3 O2
SMILES	[I-].c1(N)[nH+]cccc1N(=O)=O
Title of publication	Strong enhancement of second harmonic generation in nonlinear optical crystals: 2-amino-3-nitropyridinium halides (Cl, Br, I)
Authors of publication	Tianliang Chen; Zhihua Sun; Xitao Liu; Jinyun Wang; Yuelan Zhou; Chengmin Ji; Shuquan Zhang; Lina Li; Zhong-Ning Chen; Junhua Luo
Journal of publication	Journal of Materials Chemistry C
Year of publication	2014
Journal volume	2
Pages of publication	8723 - 8728
a	6.702 ± 0.003 Å
b	9.243 ± 0.004 Å
c	13.476 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	834.8 ± 0.6 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0274
Residual factor for significantly intense reflections	0.024
Weighted residual factors for significantly intense reflections	0.0853
Weighted residual factors for all reflections included in the refinement	0.0997
Goodness-of-fit parameter for all reflections included in the refinement	1.25
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
301866 (current)	2025-08-23	Add cross-references to PubChem compounds in COD range 7/23/ Each referenced PubChem compound corresponds to the full crystal structure.	7233888.cif
218345	2019-09-17	cif/ Adding structures of 7233888 via cif-deposit CGI script.	7233888.cif