Crystallography Open Database

Information card for entry 4109647

Preview

Coordinates	4109647.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37 H53 F2 N P2 Ti
Calculated formula	C37 H53 F2 N P2 Ti
Title of publication	Intermolecular C-H Bond Activation Reactions Promoted by Transient Titanium Alkylidynes. Synthesis, Reactivity, Kinetic, and Theoretical Studies of the Ti\τbC Linkage
Authors of publication	Brad C. Bailey; Hongjun Fan; John C. Huffman; Mu-Hyun Baik; Daniel J. Mindiola
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	8781 - 8793
a	18.394 ± 0.006 Å
b	10.618 ± 0.003 Å
c	21.012 ± 0.005 Å
α	90°
β	115.348 ± 0.012°
γ	90°
Cell volume	3708.7 ± 1.9 Å³
Cell temperature	125 ± 2 K
Ambient diffraction temperature	125 ± 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	0.0538
Residual factor for significantly intense reflections	0.0331
Weighted residual factors for significantly intense reflections	0.0785
Weighted residual factors for all reflections included in the refinement	0.0889
Goodness-of-fit parameter for all reflections included in the refinement	0.965
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4109647.html