Crystallography Open Database

Information card for entry 7712010

7712009 << 7712010 >> 7712011

Preview

Coordinates	7712010.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C4 H3 N7 O2
Calculated formula	C4 H3 N7 O2
SMILES	O=C1NC(=O)NN=C1c1nnn[nH]1
Title of publication	Facile synthesis of thermally stable tetrazolo[1,5-<i>b</i>][1,2,4]triazine substituted energetic materials: synthesis and characterization.
Authors of publication	Kumar, Parasar; Ghule, Vikas D.; Dharavath, Srinivas
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2023
Journal volume	52
Journal issue	3
Pages of publication	747 - 753
a	8.5317 ± 0.0003 Å
b	8.6151 ± 0.0003 Å
c	9.14 ± 0.0003 Å
α	92.616 ± 0.001°
β	93.146 ± 0.001°
γ	99.818 ± 0.001°
Cell volume	659.93 ± 0.04 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0444
Residual factor for significantly intense reflections	0.0377
Weighted residual factors for significantly intense reflections	0.0869
Weighted residual factors for all reflections included in the refinement	0.0913
Goodness-of-fit parameter for all reflections included in the refinement	1.057
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
295862 (current)	2024-11-09	cif/7: Fixing Z values and formulae	7712010.cif
283344	2023-05-05	cif/ Updating files of 7712010, 7712011, 7712012, 7712013 Original log message: Adding full bibliography for 7712010--7712013.cif.	7712010.cif
280026	2022-12-24	cif/ Adding structures of 7712010, 7712011, 7712012, 7712013 via cif-deposit CGI script.	7712010.cif