Crystallography Open Database

Information card for entry 7233887

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Structure parameters

Formula	C5 H6 Br N3 O2
Calculated formula	C5 H6 Br N3 O2
SMILES	[Br-].O=N(=O)c1c(N)[nH+]ccc1
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	6.758 ± 0.01 Å
b	13.15 ± 0.02 Å
c	9.269 ± 0.014 Å
α	90°
β	90°
γ	90°
Cell volume	824 ± 2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	36
Hermann-Mauguin space group symbol	C m c 21
Hall space group symbol	C 2c -2
Residual factor for all reflections	0.065
Residual factor for significantly intense reflections	0.0486
Weighted residual factors for significantly intense reflections	0.1418
Weighted residual factors for all reflections included in the refinement	0.1712
Goodness-of-fit parameter for all reflections included in the refinement	1.219
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.	7233887.cif
218344	2019-09-17	cif/ Adding structures of 7233887 via cif-deposit CGI script.	7233887.cif