Crystallography Open Database

Information card for entry 7718529

Preview

Coordinates	7718529.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C5 H5 N6 O2.5 S
Calculated formula	C5 H5 N6 O2.5 S
Title of publication	Exploring new frontiers: alliance of pyrazole and thiadiazole in energetic materials.
Authors of publication	Kumar, Parasar; Ghule, Vikas D.; Dharavath, Srinivas
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2025
Journal volume	54
Journal issue	18
Pages of publication	7194 - 7197
a	13.6499 ± 0.0013 Å
b	4.7759 ± 0.0005 Å
c	13.2717 ± 0.0012 Å
α	90°
β	110.836 ± 0.002°
γ	90°
Cell volume	808.61 ± 0.14 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	5
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.024
Residual factor for significantly intense reflections	0.0231
Weighted residual factors for significantly intense reflections	0.0549
Weighted residual factors for all reflections included in the refinement	0.0555
Goodness-of-fit parameter for all reflections included in the refinement	1.085
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/7718529.html