Crystallography Open Database

Information card for entry 4075097

Preview

Coordinates	4075097.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C47.5 H62 O2 S2 Ti
Calculated formula	C47.5 H62 O2 S2 Ti
Title of publication	Living Isospecific Styrene Polymerization by Chiral Benzyl Titanium Complexes That Contain a Tetradentate [OSSO]-Type Bis(phenolato) Ligand
Authors of publication	Beckerle, Klaus; Manivannan, Ramanujachary; Spaniol, Thomas P.; Okuda, Jun
Journal of publication	Organometallics
Year of publication	2006
Journal volume	25
Journal issue	12
Pages of publication	3019
a	9.4075 ± 0.0018 Å
b	15.683 ± 0.003 Å
c	16.292 ± 0.003 Å
α	104.389 ± 0.005°
β	102.912 ± 0.005°
γ	103.148 ± 0.005°
Cell volume	2165.1 ± 0.7 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0561
Residual factor for significantly intense reflections	0.0422
Weighted residual factors for significantly intense reflections	0.1011
Weighted residual factors for all reflections included in the refinement	0.1083
Goodness-of-fit parameter for all reflections included in the refinement	1.024
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4075097.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4075097.cif
49068	2012-03-27	../uploads/cif-deposit/cod/cif Adding structures of 4075097 via cif-deposit CGI script.	4075097.cif