Crystallography Open Database

Information card for entry 7219863

7219862 << 7219863 >> 7219864

Preview

Coordinates	7219863.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C6 H3 Cl N10 O9
Calculated formula	C6 H3 Cl N10 O9
SMILES	c1(c(non1)NCC(N(=O)=O)(N(=O)=O)N(=O)=O)N(=Nc1c(Cl)non1)=O
Title of publication	N-Trinitroethyl-substituted azoxyfurazan: high detonation performance energetic materials
Authors of publication	Yu, Qiong; Wang, Zhixin; Yang, Hongwei; Wu, Bo; Lin, Qiuhan; Ju, Xuehai; Lu, Chunxu; Cheng, Guangbin
Journal of publication	RSC Adv.
Year of publication	2015
a	11.3577 ± 0.0006 Å
b	9.9015 ± 0.0006 Å
c	24.706 ± 0.0014 Å
α	90°
β	90°
γ	90°
Cell volume	2778.4 ± 0.3 Å³
Cell temperature	170 ± 2 K
Ambient diffraction temperature	170 ± 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	0.0695
Residual factor for significantly intense reflections	0.0439
Weighted residual factors for significantly intense reflections	0.112
Weighted residual factors for all reflections included in the refinement	0.1253
Goodness-of-fit parameter for all reflections included in the refinement	1.037
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
180529 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/98.	7219863.cif
133892	2015-03-13	cif/ Adding structures of 7219862, 7219863, 7219864 via cif-deposit CGI script.	7219863.cif