Crystallography Open Database

Information card for entry 2242597

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Coordinates	2242597.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	Tetrakis(1<i>H</i>-imidazole-κ<i>N</i>^3^)zinc(II) bis(2-hydroxy-3,5-dinitrobenzoate)
Formula	C26 H22 N12 O14 Zn
Calculated formula	C26 H22 N12 O14 Zn
SMILES	[Zn]([n]1cc[nH]c1)([n]1c[nH]cc1)([n]1cc[nH]c1)[n]1c[nH]cc1.[O-]c1c(N(=O)=O)cc(N(=O)=O)cc1C(=O)O.[O-]c1c(N(=O)=O)cc(N(=O)=O)cc1C(=O)O
Title of publication	A resonance-assisted intramolecular hydrogen bond in compounds containing 2-hydroxy-3,5-dinitrobenzoic acid and its various deprotonated forms: redetermination of several related structures
Authors of publication	Fábry, Jan
Journal of publication	Acta Crystallographica Section E
Year of publication	2018
Journal volume	74
Journal issue	9
Pages of publication	1344 - 1357
a	25.0809 ± 0.0015 Å
b	6.7251 ± 0.0004 Å
c	18.9145 ± 0.001 Å
α	90°
β	97.658 ± 0.006°
γ	90°
Cell volume	3161.9 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.075
Residual factor for significantly intense reflections	0.0357
Weighted residual factors for significantly intense reflections	0.0652
Weighted residual factors for all reflections included in the refinement	0.0753
Goodness-of-fit parameter for all reflections included in the refinement	1.23
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
210130 (current)	2018-08-25	cif/ hkl/ Adding structures of 2242596, 2242597, 2242598, 2242599, 2242600, 2242601, 2242602, 2242603, 2242604, 2242605, 2242606, 2242607 via cif-deposit CGI script.	2242597.cif