Crystallography Open Database

Information card for entry 4110973

Preview

Coordinates	4110973.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C78 H85 B F16.57 N2 P Ti
Calculated formula	C78 H84 B F16.574 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	14.5495 ± 0.001 Å
b	20.0614 ± 0.0014 Å
c	24.8462 ± 0.0017 Å
α	90°
β	90.677 ± 0.002°
γ	90°
Cell volume	7251.7 ± 0.9 Å³
Cell temperature	119 ± 2 K
Ambient diffraction temperature	119 ± 2 K
Number of distinct elements	7
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	0.0666
Residual factor for significantly intense reflections	0.0367
Weighted residual factors for significantly intense reflections	0.0846
Weighted residual factors for all reflections included in the refinement	0.0942
Goodness-of-fit parameter for all reflections included in the refinement	0.935
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
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.	4110973.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4110973.cif
60179	2012-06-14	cif/ Adding structures of 4110973 via cif-deposit CGI script.	4110973.cif