Crystallography Open Database

Information card for entry 4122417

Preview

Coordinates	4122417.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	1-nitrourea
Formula	C H3 N3 O3
Calculated formula	C H3 N3 O3
SMILES	NC(=O)NN(=O)=O
Title of publication	Tetranitroacetimidic Acid: A High Oxygen Oxidizer and Potential Replacement for Ammonium Perchlorate.
Authors of publication	Vo, Thao T.; Parrish, Damon A.; Shreeve, Jean'ne M.
Journal of publication	Journal of the American Chemical Society
Year of publication	2014
Journal volume	136
Journal issue	34
Pages of publication	11934
a	4.871 ± 0.0008 Å
b	4.871 ± 0.0008 Å
c	32.266 ± 0.006 Å
α	90°
β	90°
γ	90°
Cell volume	765.6 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	96
Hermann-Mauguin space group symbol	P 43 21 2
Hall space group symbol	P 4nw 2abw
Residual factor for all reflections	0.0261
Residual factor for significantly intense reflections	0.0239
Weighted residual factors for significantly intense reflections	0.0656
Weighted residual factors for all reflections included in the refinement	0.0672
Goodness-of-fit parameter for all reflections included in the refinement	1.139
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
179026 (current)	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/24.	4122417.cif
123023	2014-09-06	cif/ Updating files of 4122416, 4122417, 4122418, 4122419 Original log message: Adding full bibliography for 4122416--4122419.cif.	4122417.cif
122101	2014-08-18	cif/ Adding structures of 4122417 via cif-deposit CGI script.	4122417.cif