Crystallography Open Database

Information card for entry 2022396

2022395 << 2022396 >> 2022397

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Structure parameters

Chemical name	Dibromido[4-methyl-7-(pyrazin-2-yl)-2<i>H</i>-[1,2,4]triazolo[3,2-<i>c</i>][1,2,4]triazole][4-methyl-7-(pyrazin-2-yl)-3<i>H</i>-[1,2,4]triazolo[3,2-<i>c</i>][1,2,4]triazole]zinc(II) monohydrate
Formula	C16 H16 Br2 N14 O Zn
Calculated formula	C16 H16 Br2 N14 O Zn
SMILES	c1(cnccn1)c1n[nH]c2[n](c(C)nn12)[Zn]([n]1c2[nH]c(C)nn2c(c2cnccn2)n1)(Br)Br.O
Title of publication	Stabilization of an elusive tautomer by metal coordination
Authors of publication	Parisi, Emmanuele; Centore, Roberto
Journal of publication	Acta Crystallographica Section C
Year of publication	2021
Journal volume	77
Journal issue	7
a	8.396 ± 0.002 Å
b	12.305 ± 0.003 Å
c	12.724 ± 0.003 Å
α	112.53 ± 0.02°
β	107.78 ± 0.03°
γ	92.16 ± 0.02°
Cell volume	1138.2 ± 0.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0773
Residual factor for significantly intense reflections	0.0466
Weighted residual factors for significantly intense reflections	0.1213
Weighted residual factors for all reflections included in the refinement	0.1362
Goodness-of-fit parameter for all reflections included in the refinement	1.089
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
266663 (current)	2021-06-24	cif/ hkl/ Adding structures of 2022395, 2022396 via cif-deposit CGI script.	2022396.cif 2022396.hkl