Crystallography Open Database

Information card for entry 2242017

2242016 << 2242017 >> 2242018

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Structure parameters

Chemical name	Bis(4-carboxy-1<i>H</i>-imidazol-3-ium) tetrachloridozincate monohydrate
Formula	C8 H12 Cl4 N4 O5 Zn
Calculated formula	C8 H12 Cl4 N4 O5 Zn
SMILES	[Zn](Cl)(Cl)([Cl-])[Cl-].O.OC(=O)c1[nH]c[nH+]c1.OC(=O)c1[nH]c[nH+]c1
Title of publication	Structural characterization of two tetrachloridozincate salts of 4-carboxy-1<i>H</i>-imidazol-3-ium: a salt hydrate and a co-crystal salt hydrate
Authors of publication	Martens, Sean J.; Geiger, David K.
Journal of publication	Acta Crystallographica Section E
Year of publication	2017
Journal volume	73
Journal issue	2
Pages of publication	162 - 167
a	6.9094 ± 0.001 Å
b	7.5828 ± 0.0012 Å
c	16.468 ± 0.003 Å
α	79.455 ± 0.004°
β	84.489 ± 0.004°
γ	83.833 ± 0.004°
Cell volume	840.7 ± 0.2 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0287
Residual factor for significantly intense reflections	0.0243
Weighted residual factors for significantly intense reflections	0.0618
Weighted residual factors for all reflections included in the refinement	0.0643
Goodness-of-fit parameter for all reflections included in the refinement	1.03
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKa
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
190483 (current)	2017-01-14	cif/ hkl/ Adding structures of 2242017, 2242018 via cif-deposit CGI script.	2242017.cif 2242017.hkl