Crystallography Open Database

Information card for entry 7712011

7712010 << 7712011 >> 7712012

Preview

Coordinates	7712011.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C4 H5 N9 O
Calculated formula	C4 H5 N9 O
SMILES	O/N=C(N)/c1nn2nnnc2nc1N
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	10.633 ± 0.002 Å
b	5.9796 ± 0.0013 Å
c	12.194 ± 0.003 Å
α	90°
β	105.972 ± 0.006°
γ	90°
Cell volume	745.4 ± 0.3 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0564
Residual factor for significantly intense reflections	0.0435
Weighted residual factors for significantly intense reflections	0.1039
Weighted residual factors for all reflections included in the refinement	0.1118
Goodness-of-fit parameter for all reflections included in the refinement	1.058
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
283344 (current)	2023-05-05	cif/ Updating files of 7712010, 7712011, 7712012, 7712013 Original log message: Adding full bibliography for 7712010--7712013.cif.	7712011.cif
280026	2022-12-24	cif/ Adding structures of 7712010, 7712011, 7712012, 7712013 via cif-deposit CGI script.	7712011.cif