Crystallography Open Database

Information card for entry 2242719

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Structure parameters

Common name	Chloranilic acid‒hydantoin (1/2)
Chemical name	2,5-Dichloro-3,6-dihydroxy-1,4-benzoquinone‒imidazolidine-2,4-dione (1/2)
Formula	C12 H10 Cl2 N4 O8
Calculated formula	C12 H10 Cl2 N4 O8
SMILES	ClC1=C(O)C(=O)C(=C(O)C1=O)Cl.O=C1NCC(=O)N1.O=C1NCC(=O)N1
Title of publication	Crystal structures of two hydrogen-bonded compounds of chloranilic acid‒ethyleneurea (1/1) and chloranilic acid‒hydantoin (1/2)
Authors of publication	Gotoh, Kazuma; Ishida, Hiroyuki
Journal of publication	Acta Crystallographica Section E
Year of publication	2018
Journal volume	74
Journal issue	12
Pages of publication	1727 - 1730
a	19.569 ± 0.0008 Å
b	5.18661 ± 0.0001 Å
c	16.6103 ± 0.0003 Å
α	90°
β	117.965 ± 0.003°
γ	90°
Cell volume	1489.04 ± 0.08 Å³
Cell temperature	180 ± 1 K
Ambient diffraction temperature	180 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0395
Residual factor for significantly intense reflections	0.0364
Weighted residual factors for significantly intense reflections	0.0984
Weighted residual factors for all reflections included in the refinement	0.0997
Goodness-of-fit parameter for all reflections included in the refinement	1.081
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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