Crystallography Open Database

Information card for entry 4079692

Preview

Coordinates	4079692.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H22 O2 Ti
Calculated formula	C24 H22 O2 Ti
SMILES	c1(ccccc1)O[Ti]12345678([cH]9[cH]1[cH]2[cH]3[cH]49)([cH]1[cH]5[cH]6[cH]7[cH]81)OC(=C)c1ccccc1
Title of publication	Ambient-Temperature Carbon‒Oxygen Bond Cleavage of an α-Aryloxy Ketone with Cp2Ti(BTMSA) and Selective Protonolysis of the Resulting Ti‒OR Bonds
Authors of publication	Desnoyer, Addison N.; Fartel, Beata; MacLeod, K. Cory; Patrick, Brian O.; Smith, Kevin M.
Journal of publication	Organometallics
Year of publication	2012
Journal volume	31
Journal issue	21
Pages of publication	7625
a	13.325 ± 0.0019 Å
b	9.454 ± 0.0013 Å
c	14.545 ± 0.002 Å
α	90°
β	92.884 ± 0.004°
γ	90°
Cell volume	1830 ± 0.4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0803
Residual factor for significantly intense reflections	0.0465
Weighted residual factors for significantly intense reflections	0.1061
Weighted residual factors for all reflections included in the refinement	0.1209
Goodness-of-fit parameter for all reflections included in the refinement	1.022
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
178685 (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 4/07/96.	4079692.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4079692.cif
72529	2013-01-21	cif/ Adding structures of 4079692, 4079693 via cif-deposit CGI script.	4079692.cif