Crystallography Open Database

Information card for entry 4516224

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Structure parameters

Formula	C4 H12 N18 O4 Zn
Calculated formula	C4 H12 N18 O4 Zn
SMILES	c12Nc3[nH]nn[n]3[Zn]3([n]1nn[n]2)(n1c(Nc2[n]3nn[nH]2)nnn1)([OH2])[OH2].O.O
Title of publication	Facile Synthesis and Accelerated Combustion Effect of Micro-/Nanostructured Amorphous and Crystalline Metal Coordination Compounds Based on N,N-Bis[1H-tetrazol-5-yl]amine
Authors of publication	Wu, Bo; Lai, Yuan; Qi, Xiufang; Du, Huiying; Pei, Chonghua
Journal of publication	ACS Applied Energy Materials
Year of publication	2019
a	7.5459 ± 0.0008 Å
b	15.0295 ± 0.0013 Å
c	6.8209 ± 0.0006 Å
α	90°
β	107.247 ± 0.004°
γ	90°
Cell volume	738.78 ± 0.12 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
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	0.0729
Residual factor for significantly intense reflections	0.0464
Weighted residual factors for significantly intense reflections	0.1052
Weighted residual factors for all reflections included in the refinement	0.1154
Goodness-of-fit parameter for all reflections included in the refinement	1.049
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
301843 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure.	4516224.cif
227801	2019-11-15	cif/ Adding structures of 4516224 via cif-deposit CGI script.	4516224.cif