Crystallography Open Database

Information card for entry 4114433

Preview

Coordinates	4114433.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H10 F4 Ti
Calculated formula	C11 H10 F4 Ti
SMILES	[Ti]12345678(F)([cH]9[cH]1[cH]2[cH]3[cH]49)([cH]1[cH]5[cH]6[cH]7[cH]81)C(F)(F)F
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	7.78 ± 0.003 Å
b	16.761 ± 0.006 Å
c	16.121 ± 0.006 Å
α	90°
β	93.788 ± 0.006°
γ	90°
Cell volume	2097.6 ± 1.4 Å³
Cell temperature	203 ± 2 K
Ambient diffraction temperature	203 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0417
Residual factor for significantly intense reflections	0.0373
Weighted residual factors for significantly intense reflections	0.0995
Weighted residual factors for all reflections included in the refinement	0.1007
Goodness-of-fit parameter for all reflections included in the refinement	1.818
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.	4114433.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4114433.cif
67754	2012-10-03	cif/ Adding structures of 4114433 via cif-deposit CGI script.	4114433.cif