Crystallography Open Database

Information card for entry 4071060

Preview

Coordinates	4071060.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H26 Cl2 O Ti
Calculated formula	C33 H26 Cl2 O Ti
SMILES	[Ti]1234(Cl)(Cl)(OC(C)(C)C)[cH]5[c]61[c]2([c]13[c]45c2c(c3c1cccc3)cccc2)c1c(c2c6cccc2)cccc1
Title of publication	Tetrabenzo[a,c,g,i]fluorenyltitanium(III) and -(IV) Complexes: Syntheses, Reactions, and Catalytic Application
Authors of publication	Schröder, Kai; Haase, Detlev; Saak, Wolfgang; Beckhaus, Ruediger; Kretschmer, Winfried P.; Lützen, Arne
Journal of publication	Organometallics
Year of publication	2008
Journal volume	27
Journal issue	8
Pages of publication	1859
a	13.3823 ± 0.0006 Å
b	10.8547 ± 0.0003 Å
c	18.1479 ± 0.0009 Å
α	90°
β	92.797 ± 0.006°
γ	90°
Cell volume	2633.04 ± 0.19 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0427
Residual factor for significantly intense reflections	0.0266
Weighted residual factors for significantly intense reflections	0.0589
Weighted residual factors for all reflections included in the refinement	0.0625
Goodness-of-fit parameter for all reflections included in the refinement	0.886
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
178599 (current)	2016-03-21	cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/10.	4071060.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4071060.cif
47256	2012-03-23	cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories.	4071060.cif
43020	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 4071060 via cif-deposit CGI script.	4071060.cif