Crystallography Open Database

Information card for entry 4071054

Preview

Coordinates	4071054.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39 H30 Cl2 O Ti
Calculated formula	C39 H30 Cl2 O Ti
SMILES	[Ti]1234(Cl)(Cl)(Oc5ccc(cc5)C(C)(C)C)[cH]5[c]61[c]2([c]13c2ccccc2c2ccccc2[c]451)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	10.5863 ± 0.0018 Å
b	10.7139 ± 0.0014 Å
c	14.898 ± 0.003 Å
α	109.84 ± 0.02°
β	97.97 ± 0.02°
γ	99.321 ± 0.018°
Cell volume	1534 ± 0.5 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.2285
Residual factor for significantly intense reflections	0.0675
Weighted residual factors for significantly intense reflections	0.1272
Weighted residual factors for all reflections included in the refinement	0.1752
Goodness-of-fit parameter for all reflections included in the refinement	0.758
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.	4071054.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4071054.cif
47256	2012-03-23	cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories.	4071054.cif
43014	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 4071054 via cif-deposit CGI script.	4071054.cif