Crystallography Open Database

Information card for entry 4110971

Preview

Coordinates	4110971.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C58 H94 N2 P Ti
Calculated formula	C58 H94 N2 P Ti
Title of publication	Neutral and Zwitterionic Low-Coordinate Titanium Complexes Bearing the Terminal Phosphinidene Functionality. Structural, Spectroscopic, Theoretical, and Catalytic Studies Addressing the Ti-P Multiple Bond
Authors of publication	Guangyu Zhao; Falguni Basuli; Uriah J. Kilgore; Hongjun Fan; Halikhedkar Aneetha; John C. Huffman; Gang Wu; Daniel J. Mindiola
Journal of publication	Journal of the American Chemical Society
Year of publication	2006
Journal volume	128
Pages of publication	13575 - 13585
a	13.854 ± 0.018 Å
b	21.04 ± 0.02 Å
c	18.74 ± 0.03 Å
α	90°
β	93.21 ± 0.08°
γ	90°
Cell volume	5454 ± 12 Å³
Cell temperature	125 ± 2 K
Ambient diffraction temperature	125 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0815
Residual factor for significantly intense reflections	0.0426
Weighted residual factors for significantly intense reflections	0.0658
Weighted residual factors for all reflections included in the refinement	0.0735
Goodness-of-fit parameter for all reflections included in the refinement	0.797
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
178880 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/09.	4110971.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4110971.cif
60175	2012-06-14	cif/ Adding structures of 4110971 via cif-deposit CGI script.	4110971.cif