Crystallography Open Database

Information card for entry 2242424

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Structure parameters

Chemical name	Bis(5-amino-1<i>H</i>-tetrazol-4-ium) 5,5'-(3,3'-bi[1,2,4-oxadiazole]-5,5'-diyl)bis(1<i>H</i>-tetrazol-1-olate)
Formula	C8 H16 N22 O8
Calculated formula	C8 H16 N22 O8
SMILES	n1(nnnc1c1onc(n1)c1noc(n1)c1n(nnn1)[O-])[O-].c1([nH]nn[nH+]1)N.c1([nH]nn[nH+]1)N.O.O.O.O
Title of publication	Effect of counter-ion on packing and crystal density of 5,5'-(3,3'-bi[1,2,4-oxadiazole]-5,5'-diyl)bis(1<i>H</i>-tetrazol-1-olate) with five different cations
Authors of publication	Giles, Ian D.; DeHope, Alan J.; Zuckerman, Nathaniel B.; Parrish, Damon A.; Pagoria, Philip F.
Journal of publication	Acta Crystallographica Section E
Year of publication	2018
Journal volume	74
Journal issue	4
Pages of publication	505 - 513
a	24.783 ± 0.002 Å
b	12.7081 ± 0.0011 Å
c	6.8396 ± 0.0006 Å
α	90°
β	96.289 ± 0.001°
γ	90°
Cell volume	2141.1 ± 0.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0497
Residual factor for significantly intense reflections	0.0356
Weighted residual factors for significantly intense reflections	0.103
Weighted residual factors for all reflections included in the refinement	0.1262
Goodness-of-fit parameter for all reflections included in the refinement	1.139
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
206892 (current)	2018-03-10	cif/ hkl/ Adding structures of 2242421, 2242422, 2242423, 2242424, 2242425 via cif-deposit CGI script.	2242424.cif 2242424.hkl