Crystallography Open Database

Information card for entry 4109343

Preview

Coordinates	4109343.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39.5 H55 F6 N P2 Ti
Calculated formula	C39.5 H54.5 F6 N P2 Ti
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	11.9914 ± 0.0011 Å
b	12.9183 ± 0.0012 Å
c	14.0469 ± 0.0013 Å
α	75.355 ± 0.002°
β	80.673 ± 0.002°
γ	78.61 ± 0.002°
Cell volume	2049.4 ± 0.3 Å³
Cell temperature	128 ± 2 K
Ambient diffraction temperature	128 ± 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	0.0787
Residual factor for significantly intense reflections	0.038
Weighted residual factors for significantly intense reflections	0.0779
Weighted residual factors for all reflections included in the refinement	0.0891
Goodness-of-fit parameter for all reflections included in the refinement	0.884
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4109343.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109343.cif
58109	2012-05-25	cif/ Adding structures of 4109343 via cif-deposit CGI script.	4109343.cif