Crystallography Open Database

Information card for entry 4109344

Preview

Coordinates	4109344.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H49 F8 N P2 Ti
Calculated formula	C38 H49 F8 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	12.0007 ± 0.0008 Å
b	19.8508 ± 0.0013 Å
c	17.3665 ± 0.0012 Å
α	90°
β	107.841 ± 0.002°
γ	90°
Cell volume	3938.2 ± 0.5 Å³
Cell temperature	124 ± 2 K
Ambient diffraction temperature	124 ± 2 K
Number of distinct elements	6
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	0.0568
Residual factor for significantly intense reflections	0.034
Weighted residual factors for significantly intense reflections	0.0806
Weighted residual factors for all reflections included in the refinement	0.0882
Goodness-of-fit parameter for all reflections included in the refinement	0.945
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4109344.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109344.cif
58110	2012-05-25	cif/ Adding structures of 4109344 via cif-deposit CGI script.	4109344.cif