Crystallography Open Database

Information card for entry 2023286

2023285 << 2023286 >> 2023287

Preview

Coordinates	2023286.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	1<i>H</i>-1,2,4-Triazole-3,5-diamine monohydrate
Formula	C2 H7 N5 O
Calculated formula	C2 H7 N5 O
SMILES	O.n1c([nH]nc1N)N
Title of publication	Synthesis and crystal structure of 1H-1,2,4-triazole-3,5-diamine monohydrate
Authors of publication	Inoue, Kazuki; Nakami, Shun; Kumasaki, Mieko; Matsumoto, Shinya
Journal of publication	Acta Crystallographica Section E Crystallographic Communications
Year of publication	2024
Journal volume	80
Journal issue	11
Pages of publication	1161 - 1164
a	3.8056 ± 0.00005 Å
b	9.49424 ± 0.00011 Å
c	14.01599 ± 0.00015 Å
α	90°
β	92.9639 ± 0.0011°
γ	90°
Cell volume	505.738 ± 0.01 Å³
Cell temperature	123.15 K
Ambient diffraction temperature	123.15 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	0.0318
Residual factor for significantly intense reflections	0.0312
Weighted residual factors for significantly intense reflections	0.0799
Weighted residual factors for all reflections included in the refinement	0.0805
Goodness-of-fit parameter for all reflections included in the refinement	1.11
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
296787 (current)	2024-12-07	cif/ Updating files of 2023286 Original log message: Adding full bibliography for 2023286.cif.	2023286.cif
295462	2024-10-12	cif/ Adding structures of 2023286 via cif-deposit CGI script.	2023286.cif