Crystallography Open Database

Information card for entry 7236578

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Coordinates	7236578.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	TNNMP
Chemical name	3,4,5-Trinitro-1-(nitromethyl)-1H-pyrazole
Formula	C4 H2 N6 O8
Calculated formula	C4 H2 N6 O8
Title of publication	3,4,5-Trinitro-1-(nitromethyl)-1H-pyrazole (TNNMP): a perchlorate free high energy density oxidizer with high thermal stability
Authors of publication	Kumar, Dheeraj; Imler, Gregory H.; Parrish, Damon A.; Shreeve, Jean'ne M.
Journal of publication	Journal of Materials Chemistry A
Year of publication	2017
Journal volume	5
Journal issue	21
Pages of publication	10437
a	6.0874 ± 0.0002 Å
b	19.321 ± 0.0008 Å
c	8.3437 ± 0.0003 Å
α	90°
β	108.255 ± 0.001°
γ	90°
Cell volume	931.95 ± 0.06 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 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	0.0354
Residual factor for significantly intense reflections	0.0325
Weighted residual factors for significantly intense reflections	0.0825
Weighted residual factors for all reflections included in the refinement	0.0849
Goodness-of-fit parameter for all reflections included in the refinement	1.047
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
236322 (current)	2019-11-24	cif/ Adding structures of 7236578, 7236579 via cif-deposit CGI script.	7236578.cif