Crystallography Open Database

Information card for entry 1515435

Preview

Coordinates	1515435.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	(Hox)Ti(O2C12H4Me4) . CD2Cl2
Chemical name	(2,2'-Biphenylbis(N-methylacetohydroxamato))- (3,3',5,5'-tetramethylbiphenyl-2,2'-diolato)titanium(IV) deuterodichloromethane solvate
Formula	C35 H34 Cl2 D2 N2 O6 Ti
Calculated formula	C35 H36 Cl2 N2 O6 Ti
SMILES	[Ti]1234([O]=C(N(O1)C)Cc1c(cccc1)c1c(CC(=[O]2)N(O3)C)cccc1)Oc1c(cc(cc1C)C)c1c(O4)c(cc(c1)C)C.C(Cl)Cl
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	12.3148 ± 0.0013 Å
b	13.2234 ± 0.0014 Å
c	20.372 ± 0.002 Å
α	90°
β	94.795 ± 0.0016°
γ	90°
Cell volume	3305.8 ± 0.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
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	0.0392
Residual factor for significantly intense reflections	0.0307
Weighted residual factors for significantly intense reflections	0.0792
Weighted residual factors for all reflections included in the refinement	0.0846
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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
176435 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1515435.cif
111810	2014-04-28	cif/ Adding structures of 1515432, 1515433, 1515434, 1515435 via cif-deposit CGI script.	1515435.cif