Crystallography Open Database

Information card for entry 4109341

Preview

Coordinates	4109341.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H55 F2 N O P2 Ti
Calculated formula	C38 H55 F2 N O P2 Ti
SMILES	[Ti]12(=CC(C)(C)C)([P](c3cc(C)ccc3N1c1ccc(C)cc1[P]2(C(C)C)C(C)C)(C(C)C)C(C)C)c1ccc(F)c(OC)c1F
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	9.6334 ± 0.0005 Å
b	12.3727 ± 0.0007 Å
c	15.9106 ± 0.0009 Å
α	98.381 ± 0.002°
β	93.99 ± 0.002°
γ	92.012 ± 0.002°
Cell volume	1869.64 ± 0.18 Å³
Cell temperature	121 ± 2 K
Ambient diffraction temperature	121 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0837
Residual factor for significantly intense reflections	0.0445
Weighted residual factors for significantly intense reflections	0.0923
Weighted residual factors for all reflections included in the refinement	0.1046
Goodness-of-fit parameter for all reflections included in the refinement	0.847
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4109341.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109341.cif
58107	2012-05-25	cif/ Adding structures of 4109341 via cif-deposit CGI script.	4109341.cif