Crystallography Open Database

Information card for entry 7705107

Preview

Coordinates	7705107.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C4 H12 N14 O4
Calculated formula	C4 H12 N14 O4
SMILES	O=N([O-])=Nc1n(nc(n1)N(=O)=O)Cc1[n-]nnn1.[NH3+]N.[NH3+]N
Title of publication	Azo- and methylene-bridged mixed azoles for stable and insensitive energetic applications.
Authors of publication	Chinnam, Ajay Kumar; Yu, Qiong; Imler, Gregory H.; Parrish, Damon A.; Shreeve, Jean'ne M.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2020
Journal volume	49
Journal issue	33
Pages of publication	11498 - 11503
a	8.6381 ± 0.0001 Å
b	13.512 ± 0.0002 Å
c	10.6681 ± 0.0001 Å
α	90°
β	91.223 ± 0.001°
γ	90°
Cell volume	1244.88 ± 0.03 Å³
Cell temperature	173 ± 1 K
Ambient diffraction temperature	173 ± 1 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0401
Residual factor for significantly intense reflections	0.0331
Weighted residual factors for significantly intense reflections	0.0837
Weighted residual factors for all reflections included in the refinement	0.0885
Goodness-of-fit parameter for all reflections included in the refinement	1.041
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
256069 (current)	2020-09-06	cif/ Updating files of 7705107, 7705108 Original log message: Adding full bibliography for 7705107--7705108.cif.	7705107.cif
255247	2020-08-12	cif/ Adding structures of 7705107, 7705108 via cif-deposit CGI script.	7705107.cif