Crystallography Open Database

Information card for entry 4075383

Preview

Coordinates	4075383.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C47 H32 O3 Ti
Calculated formula	C47 H32 O3 Ti
SMILES	[Ti]1234(Oc5ccccc5)(Oc5ccccc5)(Oc5ccccc5)[cH]5[c]61[c]2([c]13[c]45c2c(c3c1cccc3)cccc2)c1c(c2c6cccc2)cccc1
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	14.2737 ± 0.0009 Å
b	15.7569 ± 0.0008 Å
c	15.202 ± 0.0008 Å
α	90°
β	99.529 ± 0.007°
γ	90°
Cell volume	3371.9 ± 0.3 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	4
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	0.1121
Residual factor for significantly intense reflections	0.0399
Weighted residual factors for significantly intense reflections	0.0608
Weighted residual factors for all reflections included in the refinement	0.0732
Goodness-of-fit parameter for all reflections included in the refinement	0.746
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.	4075383.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4075383.cif
49218	2012-03-27	../uploads/cif-deposit/cod/cif Adding structures of 4075383 via cif-deposit CGI script.	4075383.cif