Crystallography Open Database

Information card for entry 7712012

7712011 << 7712012 >> 7712013

Preview

Coordinates	7712012.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C7 H11 N15 O3
Calculated formula	C7 H11 N15 O3
SMILES	O=C1NC(=O)NN=C1c1[n-]nnn1.O.n1(N)c2n(nc1N)c([nH+]n2)N
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	6.6541 ± 0.0013 Å
b	9.5463 ± 0.0018 Å
c	10.9893 ± 0.0019 Å
α	105.143 ± 0.006°
β	92.926 ± 0.007°
γ	96.537 ± 0.007°
Cell volume	667.1 ± 0.2 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	0.0496
Residual factor for significantly intense reflections	0.0386
Weighted residual factors for significantly intense reflections	0.0964
Weighted residual factors for all reflections included in the refinement	0.1034
Goodness-of-fit parameter for all reflections included in the refinement	1.038
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.	7712012.cif
280026	2022-12-24	cif/ Adding structures of 7712010, 7712011, 7712012, 7712013 via cif-deposit CGI script.	7712012.cif