Crystallography Open Database

Information card for entry 4301467

Preview

Coordinates	4301467.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H21 F3 N4 O3 S Se
Calculated formula	C14 H21 F3 N4 O3 S Se
SMILES	[Se]1(N=CC=[N]1C(C)(C)C)[n]1ccc(N(C)C)cc1.S(=O)(=O)(C(F)(F)F)[O-]
Title of publication	Donor-Acceptor Chemistry at Heavy Chalcogen Centers
Authors of publication	Jason L. Dutton; Paul J. Ragogna
Journal of publication	Inorganic Chemistry
Year of publication	2009
Journal volume	48
Pages of publication	1722 - 1730
a	7.8047 ± 0.0016 Å
b	7.4665 ± 0.0015 Å
c	33.101 ± 0.007 Å
α	90°
β	95.31 ± 0.03°
γ	90°
Cell volume	1920.6 ± 0.7 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0946
Residual factor for significantly intense reflections	0.053
Weighted residual factors for significantly intense reflections	0.1137
Weighted residual factors for all reflections included in the refinement	0.1312
Goodness-of-fit parameter for all reflections included in the refinement	1.068
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
179052 (current)	2016-03-22	cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/14.	4301467.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4301467.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4301467.cif
1054	2010-03-28	cif/4/ Adding data extracted in Inorg-Chem-2009_01-10/ processing.	4301467.cif