Crystallography Open Database

Information card for entry 1570008

Preview

Coordinates	1570008.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C7 H2 N10 O12
Calculated formula	C7 H2 N10 O12
SMILES	O=N(=O)C(n1ncc(N(=O)=O)c1c1nn(N(=O)=O)cc1N(=O)=O)(N(=O)=O)N(=O)=O
Title of publication	Pushing the limits of the heat of detonation <i>via</i> the construction of polynitro bipyrazole.
Authors of publication	Dong, Yaqun; Li, Miao; Liu, Jing; Liu, Yuji; Huang, Wei; Shreeve, Jean'ne M.; Tang, Yongxing
Journal of publication	Materials horizons
Year of publication	2023
Journal volume	10
Journal issue	12
Pages of publication	5729 - 5733
a	15.4453 ± 0.0012 Å
b	8.5038 ± 0.0005 Å
c	12.4151 ± 0.0011 Å
α	90°
β	113.671 ± 0.003°
γ	90°
Cell volume	1493.5 ± 0.2 Å³
Cell temperature	193 K
Ambient diffraction temperature	193 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	0.0684
Residual factor for significantly intense reflections	0.0471
Weighted residual factors for significantly intense reflections	0.1076
Weighted residual factors for all reflections included in the refinement	0.1284
Goodness-of-fit parameter for all reflections included in the refinement	1.067
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
288913 (current)	2024-01-06	cif/ Updating files of 1570008, 1570009, 1570010 Original log message: Adding full bibliography for 1570008--1570010.cif.	1570008.cif
286572	2023-09-28	cif/ Adding structures of 1570008, 1570009, 1570010 via cif-deposit CGI script.	1570008.cif