Crystallography Open Database

Information card for entry 4110972

Preview

Coordinates	4110972.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C51 H79 N2 P Ti
Calculated formula	C51 H79 N2 P Ti
SMILES	[Ti]1(=Pc2c(cc(cc2C(C)C)C(C)C)C(C)C)([N](=C(C=C(N1c1c(cccc1C(C)C)C(C)C)C(C)(C)C)C(C)(C)C)c1c(cccc1C(C)C)C(C)C)C
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	11.104 ± 0.002 Å
b	21.191 ± 0.004 Å
c	21.135 ± 0.004 Å
α	90°
β	102.302 ± 0.005°
γ	90°
Cell volume	4859 ± 1.6 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 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	0.0442
Weighted residual factors for significantly intense reflections	0.0977
Weighted residual factors for all reflections included in the refinement	0.1097
Goodness-of-fit parameter for all reflections included in the refinement	0.911
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.	4110972.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4110972.cif
60177	2012-06-14	cif/ Adding structures of 4110972 via cif-deposit CGI script.	4110972.cif