Crystallography Open Database

Information card for entry 4068953

Preview

Coordinates	4068953.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C50 H45 N3 P4 S4 Ti
Calculated formula	C50 H45 N3 P4 S4 Ti
SMILES	[Ti]12([S]=P(N=P(S1)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)([S]=P(N=P(S2)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)=NCC
Title of publication	Bis(imidodithiodiphosphinato) Titanium and Zirconium Complexes: Synthesis, Characterization, and Their Catalytic Activity in the Polymerization of α-Olefins
Authors of publication	Chen, Fapu; Kapon, Moshe; Woollins, J. Derek; Eisen, Moris S.
Journal of publication	Organometallics
Year of publication	2009
Journal volume	28
Journal issue	8
Pages of publication	2391
a	11.906 ± 0.002 Å
b	13.98 ± 0.002 Å
c	16.088 ± 0.002 Å
α	78.62 ± 0.01°
β	68.63 ± 0.008°
γ	82.19 ± 0.007°
Cell volume	2438.6 ± 0.6 Å³
Cell temperature	230 ± 0.1 K
Ambient diffraction temperature	230 ± 0.1 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.2193
Residual factor for significantly intense reflections	0.071
Weighted residual factors for significantly intense reflections	0.1502
Weighted residual factors for all reflections included in the refinement	0.2054
Goodness-of-fit parameter for all reflections included in the refinement	0.872
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178579 (current)	2016-03-21	cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/89.	4068953.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4068953.cif
40058	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 4068953 via cif-deposit CGI script.	4068953.cif