Crystallography Open Database

Information card for entry 7127269

Preview

Coordinates	7127269.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C6 N12 O16
Calculated formula	C6 N12 O16
Title of publication	Octanitropyrazolopyrazole: a gem-trinitromethyl based green high-density energetic oxidizer.
Authors of publication	Mohammad, Khaja; Thaltiri, Vikranth; Kommu, Nagarjuna; Vargeese, Anuj A.
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2020
Journal volume	56
Journal issue	85
Pages of publication	12945 - 12948
a	9.6672 ± 0.0006 Å
b	9.6302 ± 0.0005 Å
c	9.0564 ± 0.0006 Å
α	90°
β	101.776 ± 0.002°
γ	90°
Cell volume	825.38 ± 0.09 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	3
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	0.0452
Residual factor for significantly intense reflections	0.0381
Weighted residual factors for significantly intense reflections	0.1009
Weighted residual factors for all reflections included in the refinement	0.1077
Goodness-of-fit parameter for all reflections included in the refinement	1.045
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
260671 (current)	2021-01-07	cif/ Updating files of 7127269 Original log message: Adding full bibliography for 7127269.cif.	7127269.cif
256479	2020-09-17	cif/ Adding structures of 7127269 via cif-deposit CGI script.	7127269.cif