Crystallography Open Database

Information card for entry 7218628

Preview

Coordinates	7218628.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C6 H9 N11 O4
Calculated formula	C6 H9 N11 O4
SMILES	c1([n-]nnn1)N(=O)=O.C1(C(/C=N/[NH+]=C(N)N)=NON=1=O)C
Title of publication	Synthesis and characterization of a new family of energetic salts based on guanidinium cation containing furoxanyl functionality
Authors of publication	Wu, Bo; Wang, Zhixin; Yang, Hongwei; Lin, Qiuhan; Ju, Xuehai; Lu, Chunxu; Cheng, Guangbin
Journal of publication	RSC Adv.
Year of publication	2014
a	10.999 ± 0.0008 Å
b	6.3838 ± 0.0004 Å
c	18.1184 ± 0.001 Å
α	90°
β	104.323 ± 0.002°
γ	90°
Cell volume	1232.65 ± 0.14 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 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	0.054
Residual factor for significantly intense reflections	0.0356
Weighted residual factors for significantly intense reflections	0.0864
Weighted residual factors for all reflections included in the refinement	0.0948
Goodness-of-fit parameter for all reflections included in the refinement	1.017
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	7218628.cif
126087	2014-10-31	cif/ Adding structures of 7218627, 7218628, 7218629, 7218630 via cif-deposit CGI script.	7218628.cif