Crystallography Open Database

Information card for entry 4029306

Preview

Coordinates	4029306.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H9 F5 N2 O2 S Se
Calculated formula	C15 H9 F5 N2 O2 S Se
SMILES	[se]1c(nc(c1)c1cc(N(=O)=O)ccc1)c1ccc(S(F)(F)(F)(F)F)cc1
Title of publication	2,4-Diaryl-1,3-Chalcogen Azoles Bearing Pentafluorosulfanyl SF5 Groups: A Synthetic and Structural Study.
Authors of publication	Hua, Guoxiong; Du, Junyi; Slawin, Alexandra M. Z.; Woollins, J. Derek
Journal of publication	The Journal of organic chemistry
Year of publication	2014
Journal volume	79
Journal issue	9
Pages of publication	3876 - 3886
a	7.911 ± 0.011 Å
b	10.425 ± 0.015 Å
c	11.609 ± 0.017 Å
α	109.181 ± 0.003°
β	109.088 ± 0.012°
γ	100.49 ± 0.013°
Cell volume	808 ± 2 Å³
Cell temperature	125 K
Ambient diffraction temperature	125 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for significantly intense reflections	0.0599
Weighted residual factors for all reflections included in the refinement	0.1479
Goodness-of-fit parameter for all reflections included in the refinement	0.944
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178472 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/93.	4029306.cif
112766	2014-05-04	cif/ Updating files of 4029302, 4029303, 4029304, 4029305, 4029306, 4029307, 4029308 Original log message: Adding full bibliography for 4029302--4029308.cif.	4029306.cif
109478	2014-04-15	cif/ Adding structures of 4029306 via cif-deposit CGI script.	4029306.cif