Crystallography Open Database

Information card for entry 7236678

Preview

Coordinates	7236678.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C6 H3 K N8 O9
Calculated formula	C6 H3 K N8 O9
Title of publication	Energetic derivatives of 4,4′,5,5′-tetranitro-2H,2′H-3,3′-bipyrazole (TNBP): synthesis, characterization and promising properties
Authors of publication	Tang, Yongxing; He, Chunlin; Imler, Gregory H.; Parrish, Damon A.; Shreeve, Jean'ne M.
Journal of publication	Journal of Materials Chemistry A
Year of publication	2018
Journal volume	6
Journal issue	12
Pages of publication	5136
a	7.3543 ± 0.0003 Å
b	9.0468 ± 0.0003 Å
c	10.7236 ± 0.0004 Å
α	105.618 ± 0.001°
β	94.529 ± 0.001°
γ	108.899 ± 0.001°
Cell volume	639.19 ± 0.04 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0454
Residual factor for significantly intense reflections	0.0338
Weighted residual factors for significantly intense reflections	0.0814
Weighted residual factors for all reflections included in the refinement	0.0885
Goodness-of-fit parameter for all reflections included in the refinement	1.044
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
236417 (current)	2019-11-24	cif/ Adding structures of 7236677, 7236678, 7236679, 7236680 via cif-deposit CGI script.	7236678.cif