Crystallography Open Database

Information card for entry 4122419

Preview

Coordinates	4122419.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C3 H4 F0.5 N6 O13 S
Calculated formula	C4 H7 F6 N5 O13 S2
SMILES	O=N(=O)C(N(=O)=O)(N(=O)=O)C(=[NH2+])N.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.[OH3+]
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	5.8369 ± 0.0003 Å
b	10.0255 ± 0.0006 Å
c	14.6488 ± 0.001 Å
α	99.062 ± 0.003°
β	90.651 ± 0.003°
γ	97.731 ± 0.003°
Cell volume	838.36 ± 0.09 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150.02 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0683
Residual factor for significantly intense reflections	0.0488
Weighted residual factors for significantly intense reflections	0.1127
Weighted residual factors for all reflections included in the refinement	0.122
Goodness-of-fit parameter for all reflections included in the refinement	1.052
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4122419.cif
123023	2014-09-06	cif/ Updating files of 4122416, 4122417, 4122418, 4122419 Original log message: Adding full bibliography for 4122416--4122419.cif.	4122419.cif
122103	2014-08-18	cif/ Adding structures of 4122419 via cif-deposit CGI script.	4122419.cif