Crystallography Open Database

Information card for entry 2311536

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Structure parameters

Chemical name	1<i>H</i>-Imidazol-3-ium 2,4,6-trinitrophenolate monohydrate
Formula	C9 H9 N5 O8
Calculated formula	C9 H9 N5 O8
SMILES	c1([O-])c(cc(cc1N(=O)=O)N(=O)=O)N(=O)=O.c1c[nH]c[nH+]1.O
Title of publication	Stoichiometric and polymorphic salt of imidazolium picrate monohydrate.
Authors of publication	Liu, Ling-Li
Journal of publication	Acta crystallographica. Section E, Crystallographic communications
Year of publication	2017
Journal volume	73
Journal issue	Pt 12
Pages of publication	1885 - 1888
a	21.577 ± 0.011 Å
b	3.5533 ± 0.0018 Å
c	16.096 ± 0.008 Å
α	90°
β	90°
γ	90°
Cell volume	1234.1 ± 1.1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0429
Residual factor for significantly intense reflections	0.0346
Weighted residual factors for significantly intense reflections	0.0817
Weighted residual factors for all reflections included in the refinement	0.0863
Goodness-of-fit parameter for all reflections included in the refinement	1.036
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
301809 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/31/ Each referenced PubChem compound corresponds to the full crystal structure.	2311536.cif
245964	2019-12-25	cif/ Adding structures of 2311536 via cif-deposit CGI script.	2311536.cif