Crystallography Open Database

Information card for entry 4075384

Preview

Coordinates	4075384.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C50 H38 O3 Ti
Calculated formula	C50 H38 O3 Ti
SMILES	[Ti]1234(Oc5ccc(cc5)C)(Oc5ccc(cc5)C)(Oc5ccc(cc5)C)[c]56[c]1([c]12[c]3([cH]45)c2c(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	10.0203 ± 0.0005 Å
b	13.5219 ± 0.0008 Å
c	14.6028 ± 0.0008 Å
α	87.455 ± 0.007°
β	75.017 ± 0.006°
γ	77.62 ± 0.006°
Cell volume	1866.75 ± 0.19 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0646
Residual factor for significantly intense reflections	0.0363
Weighted residual factors for significantly intense reflections	0.0758
Weighted residual factors for all reflections included in the refinement	0.0823
Goodness-of-fit parameter for all reflections included in the refinement	0.861
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.	4075384.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4075384.cif
49219	2012-03-27	../uploads/cif-deposit/cod/cif Adding structures of 4075384 via cif-deposit CGI script.	4075384.cif