Crystallography Open Database

Information card for entry 2219936

2219935 << 2219936 >> 2219937

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Structure parameters

Chemical name	2-Aminopyrimidinium hydrogen chloranilate monohydrate
Formula	C10 H9 Cl2 N3 O5
Calculated formula	C10 H9 Cl2 N3 O5
SMILES	C1(=O)C(=O)C(C(=O)C(=C1Cl)O)Cl.c1(nccc[nH+]1)N.O
Title of publication	2-Aminopyrimidinium hydrogen chloranilate monohydrate
Authors of publication	Su, Ping; Huang, Xue-Ying; Meng, Xiang-gao
Journal of publication	Acta Crystallographica Section E
Year of publication	2008
Journal volume	64
Journal issue	11
Pages of publication	o2217 - o2218
a	6.7969 ± 0.0005 Å
b	9.4631 ± 0.0006 Å
c	11.0604 ± 0.0007 Å
α	106.074 ± 0.001°
β	105.892 ± 0.001°
γ	101.925 ± 0.001°
Cell volume	626.01 ± 0.07 Å³
Cell temperature	292 ± 2 K
Ambient diffraction temperature	292 ± 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	0.1177
Residual factor for significantly intense reflections	0.0781
Weighted residual factors for significantly intense reflections	0.1762
Weighted residual factors for all reflections included in the refinement	0.1966
Goodness-of-fit parameter for all reflections included in the refinement	0.974
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	Mokα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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