Crystallography Open Database

Information card for entry 7007450

Preview

Coordinates	7007450.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H36 Cl4 F4 N2 O5 S2 Ti2
Calculated formula	C40 H36 Cl4 F4 N2 O5 S2 Ti2
SMILES	[Ti]1234(Cl)(Cl)(O[Ti]5678(Cl)(Cl)[c]9([c]5([c]6([cH]7[cH]89)C)c5cc(F)cc(F)c5NS(=O)(=O)c5ccc(cc5)C)C)[c]5([c]1([c]2([cH]3[cH]45)C)c1cc(F)cc(F)c1NS(=O)(=O)c1ccc(cc1)C)C
Title of publication	o-Phenylene-bridged Cp/sulfonamido titanium complexes for ethylene/1-octene copolymerization.
Authors of publication	Joe, Dae June; Wu, Chun Ji; Bok, Taekki; Lee, Eun Jung; Lee, Choong Hoon; Han, Won-Sik; Kang, Sang Ook; Lee, Bun Yeoul
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2006
Journal issue	33
Pages of publication	4056 - 4062
a	8.927 ± 0.005 Å
b	13.917 ± 0.008 Å
c	18.663 ± 0.01 Å
α	101.172 ± 0.012°
β	97.017 ± 0.013°
γ	102.053 ± 0.013°
Cell volume	2192 ± 2 Å³
Cell temperature	233 ± 2 K
Ambient diffraction temperature	233 ± 2 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.3708
Residual factor for significantly intense reflections	0.0924
Weighted residual factors for significantly intense reflections	0.1957
Weighted residual factors for all reflections included in the refinement	0.3499
Goodness-of-fit parameter for all reflections included in the refinement	0.856
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
179778 (current)	2016-03-25	cif/7/00/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/00/74.	7007450.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7007450.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7007450.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	7007450.cif
1504	2010-09-08	cif/7/ Adding data extracted from RSC 2005 and 2006 year publications.	7007450.cif