Crystallography Open Database

Information card for entry 4114432

Preview

Coordinates	4114432.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H10 F6 O3 S Ti
Calculated formula	C12 H10 F6 O3 S Ti
SMILES	[cH]12[cH]3[cH]4[cH]5[cH]1[Ti]16782345(OS(=O)(=O)C(F)(F)F)(C(F)(F)F)[cH]2[cH]8[cH]7[cH]6[cH]12
Title of publication	Early Transition-Metal Perfluoroalkyl Complexes
Authors of publication	Felicia L. Taw; Brian L. Scott; Jaqueline L. Kiplinger
Journal of publication	Journal of the American Chemical Society
Year of publication	2003
Journal volume	125
Pages of publication	14712 - 14713
a	13.816 ± 0.007 Å
b	11.634 ± 0.006 Å
c	8.886 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	1428.3 ± 1.2 Å³
Cell temperature	203 ± 2 K
Ambient diffraction temperature	203 ± 2 K
Number of distinct elements	6
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor for all reflections	0.0648
Residual factor for significantly intense reflections	0.061
Weighted residual factors for significantly intense reflections	0.1369
Weighted residual factors for all reflections included in the refinement	0.138
Goodness-of-fit parameter for all reflections included in the refinement	2.05
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
178915 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/44.	4114432.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4114432.cif
67753	2012-10-03	cif/ Adding structures of 4114432 via cif-deposit CGI script.	4114432.cif