Crystallography Open Database

Information card for entry 4504976

Preview

Coordinates	4504976.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	4,4'-Dichloroazoxyfurazan
Chemical name	3-chloro-4-[(E)-(4-chloro-1,2,5-oxadiazol-3-yl)diazenyl]-1,2,5-oxadiazole
Formula	C4 Cl2 N6 O3
Calculated formula	C4 Cl2 N6 O3
Title of publication	Computer Simulation of Crystal Structure for Three Furazan Derivatives
Authors of publication	Averkiev, Boris B.; Antipin, Mikhail Yu.; Sheremetev, Aleksey B.; Timofeeva, Tatiana V.
Journal of publication	Crystal Growth & Design
Year of publication	2005
Journal volume	5
Journal issue	2
Pages of publication	631
a	6.977 ± 0.0014 Å
b	6.154 ± 0.0012 Å
c	10.515 ± 0.002 Å
α	90°
β	108.49 ± 0.03°
γ	90°
Cell volume	428.17 ± 0.16 Å³
Cell temperature	160 ± 2 K
Ambient diffraction temperature	160 ± 2 K
Number of distinct elements	4
Space group number	11
Hermann-Mauguin space group symbol	P 1 21/m 1
Hall space group symbol	-P 2yb
Residual factor for all reflections	0.0561
Residual factor for significantly intense reflections	0.0416
Weighted residual factors for significantly intense reflections	0.1204
Weighted residual factors for all reflections included in the refinement	0.1237
Goodness-of-fit parameter for all reflections included in the refinement	1.029
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
179584 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/49.	4504976.cif
120110	2014-07-12	Adding DOIs to range 4/50 structures.	4504976.cif
50087	2012-03-31	../uploads/cif-deposit/cod/cif Adding structures of 4504976 via cif-deposit CGI script.	4504976.cif