Crystallography Open Database

Information card for entry 7124689

Preview

Coordinates	7124689.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	2,4-dinitro-1H-imidazole-1,5-diamine
Formula	C3 H4 N6 O4
Calculated formula	C3 H4 N6 O4
Title of publication	Energetic aminated-azole assemblies from intramolecular and intermolecular N-HO and N-HN hydrogen bonds.
Authors of publication	He, Chunlin; Yin, Ping; Mitchell, Lauren A.; Parrish, Damon A.; Shreeve, Jean'ne M.
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2016
Journal volume	52
Journal issue	52
Pages of publication	8123 - 8126
a	12.7338 ± 0.0004 Å
b	9.977 ± 0.0003 Å
c	5.136 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	652.5 ± 0.04 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0318
Residual factor for significantly intense reflections	0.0318
Weighted residual factors for significantly intense reflections	0.0882
Weighted residual factors for all reflections included in the refinement	0.0882
Goodness-of-fit parameter for all reflections included in the refinement	1.066
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
234129 (current)	2019-11-23	cif/ Adding structures of 7124688, 7124689, 7124690, 7124691 via cif-deposit CGI script.	7124689.cif