Crystallography Open Database

Information card for entry 4109345

Preview

Coordinates	4109345.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H49 F8 N P2 Ti
Calculated formula	C38 H49 F8 N P2 Ti
SMILES	[Ti]12([P](c3cc(C)ccc3N1c1ccc(C)cc1[P]2(C(C)C)C(C)C)(C(C)C)C(C)C)(=C(C(C)(C)C)c1c(c(c(c(c1F)F)C(F)(F)F)F)F)F
Title of publication	Intermolecular Activation of C-X (X = H, O, F) Bonds by a Ti\τbCtBu Linkage
Authors of publication	Brad C. Bailey; John C. Huffman; Daniel J. Mindiola
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	5302 - 5303
a	10.3246 ± 0.001 Å
b	10.512 ± 0.001 Å
c	18.6371 ± 0.0018 Å
α	74.369 ± 0.002°
β	81.009 ± 0.002°
γ	76.569 ± 0.002°
Cell volume	1885.1 ± 0.3 Å³
Cell temperature	125 ± 2 K
Ambient diffraction temperature	125 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0465
Residual factor for significantly intense reflections	0.0384
Weighted residual factors for significantly intense reflections	0.1053
Weighted residual factors for all reflections included in the refinement	0.1099
Goodness-of-fit parameter for all reflections included in the refinement	1.027
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
178839 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/93.	4109345.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109345.cif
58111	2012-05-25	cif/ Adding structures of 4109345 via cif-deposit CGI script.	4109345.cif