Crystallography Open Database

Information card for entry 4071057

Preview

Coordinates	4071057.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C41 H34 Cl2 O Ti
Calculated formula	C41 H34 Cl2 O Ti
SMILES	[Ti]1234(Cl)(Cl)(Oc5c(cccc5C(C)C)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	12.9695 ± 0.0007 Å
b	14.7973 ± 0.0007 Å
c	17.2211 ± 0.0011 Å
α	90°
β	100.068 ± 0.007°
γ	90°
Cell volume	3254.1 ± 0.3 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/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0562
Residual factor for significantly intense reflections	0.0343
Weighted residual factors for significantly intense reflections	0.0793
Weighted residual factors for all reflections included in the refinement	0.0853
Goodness-of-fit parameter for all reflections included in the refinement	0.907
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.	4071057.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4071057.cif
47256	2012-03-23	cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories.	4071057.cif
43017	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 4071057 via cif-deposit CGI script.	4071057.cif