Crystallography Open Database

Information card for entry 7250107

Preview

Coordinates	7250107.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C3 H9 N9 O2
Calculated formula	C3 H9 N9 O2
Title of publication	Constructing an energetic hydroxytetrazole with high thermal stability by linking aminotriazole to 1-hydroxytetrazole
Authors of publication	Yang, Feng; Jiang, Shuaijie; Xu, Yuangang; Wang, Quan; He, Zhiwei; Lu, Ming
Journal of publication	CrystEngComm
Year of publication	2025
Journal volume	27
Journal issue	16
Pages of publication	2570 - 2576
a	9.2271 ± 0.0012 Å
b	14.2917 ± 0.0017 Å
c	6.4999 ± 0.0008 Å
α	90°
β	101.078 ± 0.004°
γ	90°
Cell volume	841.18 ± 0.18 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.0738
Residual factor for significantly intense reflections	0.0535
Weighted residual factors for significantly intense reflections	0.143
Weighted residual factors for all reflections included in the refinement	0.1554
Goodness-of-fit parameter for all reflections included in the refinement	1.056
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
300706 (current)	2025-07-06	cif/ Updating files of 7250102, 7250103, 7250104, 7250105, 7250106, 7250107 Original log message: Adding full bibliography for 7250102--7250107.cif.	7250107.cif
298426	2025-03-14	cif/ Adding structures of 7250102, 7250103, 7250104, 7250105, 7250106, 7250107 via cif-deposit CGI script.	7250107.cif