Crystallography Open Database

Information card for entry 7134576

Preview

Coordinates	7134576.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C5 H7 N7
Calculated formula	C5 H7 N7
Title of publication	Trinitromethyl- and nitramino-substituted triazolo-pyridazines: synthesis and energetic performance
Authors of publication	Nehe, Sagar; Yadav, Abhishek Kumar; Ghule, Vikas D.; Dharavath, Srinivas
Journal of publication	Chemical Communications
Year of publication	2025
Journal volume	61
Journal issue	50
Pages of publication	9047 - 9050
a	6.906 ± 0.0003 Å
b	12.145 ± 0.0006 Å
c	15.993 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	1341.39 ± 0.11 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	3
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0485
Residual factor for significantly intense reflections	0.0455
Weighted residual factors for significantly intense reflections	0.1134
Weighted residual factors for all reflections included in the refinement	0.1154
Goodness-of-fit parameter for all reflections included in the refinement	1.096
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
300467 (current)	2025-07-06	cif/ Updating files of 7134576, 7134577 Original log message: Adding full bibliography for 7134576--7134577.cif.	7134576.cif
299772	2025-05-22	cif/ Adding structures of 7134576, 7134577 via cif-deposit CGI script.	7134576.cif