Crystallography Open Database

Information card for entry 1515432

Preview

Coordinates	1515432.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	(Bob)Ti(O2C12H4Me4) . 0.5 C6H14
Chemical name	(2,2'-Biphenylbis(4-p-tolyl-2,4-butanedionato))- (3,3',5,5'-tetramethylbiphenyl-2,2'-diolato)titanium(IV) hemihexane solvate
Formula	C53 H51 O6 Ti
Calculated formula	C53 H51 O6 Ti
Title of publication	Gauging electronic dissymmetry in bis-chelates of titanium(iv) using sterically and electronically variable 2,2′-biphenoxides
Authors of publication	Kongprakaiwoot, Natcharee; Quiroz-Guzman, Mauricio; Oliver, Allen G.; Brown, Seth N.
Journal of publication	Chemical Science
Year of publication	2011
Journal volume	2
Journal issue	2
Pages of publication	331
a	9.536 ± 0.0015 Å
b	10.7745 ± 0.0017 Å
c	21.214 ± 0.003 Å
α	87.903 ± 0.002°
β	87.712 ± 0.003°
γ	88.606 ± 0.002°
Cell volume	2175.9 ± 0.6 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.0677
Residual factor for significantly intense reflections	0.04
Weighted residual factors for significantly intense reflections	0.0927
Weighted residual factors for all reflections included in the refinement	0.1056
Goodness-of-fit parameter for all reflections included in the refinement	1.003
Diffraction radiation wavelength	0.7749 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1515432.cif
111810	2014-04-28	cif/ Adding structures of 1515432, 1515433, 1515434, 1515435 via cif-deposit CGI script.	1515432.cif