Crystallography Open Database

Information card for entry 4075382

Preview

Coordinates	4075382.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C50 H58 Cl2 O8 Ti2
Calculated formula	C50 H58 Cl2 O8 Ti2
SMILES	c1(ccc(cc1)C)[O]1[Ti](Oc2ccc(cc2)C)(Oc2ccc(cc2)C)([O]2CCCC2)(Cl)[O](c2ccc(cc2)C)[Ti]1(Oc1ccc(cc1)C)(Oc1ccc(cc1)C)([O]1CCCC1)Cl
Title of publication	Tetrabenzo[a,c,g,i]fluorenyllithium and η5-Tetrabenzo[a,c,g,i]fluorenyltitanium Complexes
Authors of publication	Schröder, Kai; Haase, Detlev; Saak, Wolfgang; Lützen, Arne; Beckhaus, Rüdiger; Wichmann, Silke; Schellenberg, Jürgen
Journal of publication	Organometallics
Year of publication	2006
Journal volume	25
Journal issue	16
Pages of publication	3824
a	11.975 ± 0.0004 Å
b	23.7536 ± 0.0007 Å
c	8.4337 ± 0.0002 Å
α	90°
β	92.273 ± 0.003°
γ	90°
Cell volume	2397.07 ± 0.12 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	0.0369
Residual factor for significantly intense reflections	0.0298
Weighted residual factors for significantly intense reflections	0.0822
Weighted residual factors for all reflections included in the refinement	0.0847
Goodness-of-fit parameter for all reflections included in the refinement	1.039
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
178642 (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 4/07/53.	4075382.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4075382.cif
49217	2012-03-27	../uploads/cif-deposit/cod/cif Adding structures of 4075382 via cif-deposit CGI script.	4075382.cif