Crystallography Open Database

Information card for entry 4074704

Preview

Coordinates	4074704.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	AGD006
Chemical name	AGD006
Formula	C14 H19 Br O2 Ti
Calculated formula	C14 H19 Br O2 Ti
SMILES	Br[Ti]12345678(OOC(C)(C)C)([cH]9[cH]4[cH]3[cH]2[cH]19)[cH]1[cH]8[cH]7[cH]6[cH]51
Title of publication	Non-Redox Assisted Oxygen-Oxygen Bond Homolysis in Titanocene Alkylperoxide Complexes: [Cp(2)Ti(eta-OOBu)L], L = Cl, OTf, Br, OEt(2), Et(3)P.
Authors of publication	Dipasquale, Antonio G.; Hrovat, David A.; Mayer, James M.
Journal of publication	Organometallics
Year of publication	2006
Journal volume	25
Journal issue	4
Pages of publication	915 - 924
a	6.613 ± 0.0003 Å
b	11.883 ± 0.0005 Å
c	19.089 ± 0.001 Å
α	90°
β	109.089 ± 0.0019°
γ	90°
Cell volume	1417.57 ± 0.12 Å³
Cell temperature	130 ± 2 K
Ambient diffraction temperature	130 ± 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	0.0843
Residual factor for significantly intense reflections	0.0391
Weighted residual factors for significantly intense reflections	0.0658
Weighted residual factors for all reflections included in the refinement	0.0741
Goodness-of-fit parameter for all reflections included in the refinement	0.969
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
178636 (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 4/07/47.	4074704.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4074704.cif
48684	2012-03-27	../uploads/cif-deposit/cod/cif Adding structures of 4074704 via cif-deposit CGI script.	4074704.cif