Crystallography Open Database

Information card for entry 4109646

Preview

Coordinates	4109646.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37 H54 F N P2 Ti
Calculated formula	C37 H54 F 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	18.246 ± 0.004 Å
b	10.605 ± 0.002 Å
c	20.861 ± 0.004 Å
α	90°
β	115.05 ± 0.004°
γ	90°
Cell volume	3656.9 ± 1.3 Å³
Cell temperature	119 ± 2 K
Ambient diffraction temperature	119 ± 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	0.0804
Residual factor for significantly intense reflections	0.0706
Weighted residual factors for significantly intense reflections	0.1321
Weighted residual factors for all reflections included in the refinement	0.1357
Goodness-of-fit parameter for all reflections included in the refinement	1.334
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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