Crystallography Open Database

Information card for entry 7218627

Preview

Coordinates	7218627.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C5 H9 Cl N6 O2
Calculated formula	C5 H9 Cl N6 O2
SMILES	C1(C(/C=N/NC(=[NH2+])N)=NON=1=O)C.[Cl-]
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	5.8923 ± 0.0005 Å
b	11.4413 ± 0.0009 Å
c	7.6951 ± 0.0007 Å
α	90°
β	112.239 ± 0.003°
γ	90°
Cell volume	480.18 ± 0.07 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0785
Residual factor for significantly intense reflections	0.0507
Weighted residual factors for significantly intense reflections	0.1002
Weighted residual factors for all reflections included in the refinement	0.1137
Goodness-of-fit parameter for all reflections included in the refinement	1.006
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
180517 (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 7/21/86.	7218627.cif
126087	2014-10-31	cif/ Adding structures of 7218627, 7218628, 7218629, 7218630 via cif-deposit CGI script.	7218627.cif