Crystallography Open Database

Information card for entry 4109342

Preview

Coordinates	4109342.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H52 F5 N O P2 Ti
Calculated formula	C38 H52 F5 N O 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(c1c(c(c(c(c1F)F)F)F)F)C(C)(C)C)OC
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	19.536 ± 0.005 Å
b	18.424 ± 0.004 Å
c	22.264 ± 0.006 Å
α	90°
β	90°
γ	90°
Cell volume	8014 ± 3 Å³
Cell temperature	128 ± 2 K
Ambient diffraction temperature	128 ± 2 K
Number of distinct elements	7
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.1184
Residual factor for significantly intense reflections	0.0396
Weighted residual factors for significantly intense reflections	0.0751
Weighted residual factors for all reflections included in the refinement	0.0938
Goodness-of-fit parameter for all reflections included in the refinement	0.767
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.	4109342.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109342.cif
58108	2012-05-25	cif/ Adding structures of 4109342 via cif-deposit CGI script.	4109342.cif