Crystallography Open Database

Information card for entry 7235713

Preview

Coordinates	7235713.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C8 H8 Cl N7 O6
Calculated formula	C8 H8 Cl N7 O6
SMILES	O=N(=O)c1cc(N(=O)=O)cc(N(=O)=O)c1/C=N/NC(=[NH2+])N.[Cl-]
Title of publication	Synthesis and characterization of new energetic derivatives containing a high nitrogen content moiety and picryl group: a new strategy for incorporating the picryl functionality
Authors of publication	Wu, Bo; Yang, Hongwei; Wang, Zhixin; Lin, Qiuhan; Ju, Xuehai; Lu, Chunxu; Cheng, Guangbin
Journal of publication	RSC Adv.
Year of publication	2014
Journal volume	4
Journal issue	95
Pages of publication	53282
a	12.387 ± 0.003 Å
b	11.618 ± 0.002 Å
c	18.866 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	2715 ± 1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.081
Residual factor for significantly intense reflections	0.0566
Weighted residual factors for significantly intense reflections	0.1394
Weighted residual factors for all reflections included in the refinement	0.1549
Goodness-of-fit parameter for all reflections included in the refinement	1.041
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
298703 (current)	2025-04-03	cif/7: Fixing Z values and formulae	7235713.cif
233246	2019-11-23	cif/ Adding structures of 7235713, 7235714, 7235715 via cif-deposit CGI script.	7235713.cif