Crystallography Open Database

Information card for entry 7021039

Preview

Coordinates	7021039.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H34 Cl3 N O2 Ti
Calculated formula	C25 H34 Cl3 N O2 Ti
SMILES	[Ti]1(Cl)(Cl)(Cl)(Oc2c(cccc2C(C)(C)C)C=[N]1C(C)(C)Cc1ccccc1)[O]1CCCC1
Title of publication	Ethylene polymerisation and oligomerisation with arene-substituted phenoxy-imine complexes of titanium: investigation of multi-mechanism catalytic behaviour.
Authors of publication	Suttil, James A.; McGuinness, David S.; Gardiner, Michael G.; Evans, Stephen J.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2013
Journal volume	42
Journal issue	12
Pages of publication	4185 - 4196
a	25.105 ± 0.003 Å
b	10.628 ± 0.0012 Å
c	9.748 ± 0.0015 Å
α	90°
β	90°
γ	90°
Cell volume	2600.9 ± 0.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0405
Residual factor for significantly intense reflections	0.0372
Weighted residual factors for significantly intense reflections	0.0942
Weighted residual factors for all reflections included in the refinement	0.0961
Goodness-of-fit parameter for all reflections included in the refinement	1.07
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	Synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179915 (current)	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/10.	7021039.cif
75576	2013-03-10	cif/ Adding structures of 7021036, 7021037, 7021038, 7021039, 7021040, 7021041, 7021042 via cif-deposit CGI script.	7021039.cif