Crystallography Open Database

Information card for entry 2238619

Preview

Coordinates	2238619.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	Di-μ-methanolato-bis[(2-<i>tert</i>-butyl-6-methylphenolato-κ<i>O</i>)methyltitanium(IV)]
Formula	C48 H72 O6 Ti2
Calculated formula	C48 H72 O6 Ti2
SMILES	c1(c(cccc1C)C(C)(C)C)O[Ti]1([O](C)[Ti](Oc2c(cccc2C(C)(C)C)C)(Oc2c(cccc2C(C)(C)C)C)([O]1C)C)(Oc1c(cccc1C(C)(C)C)C)C
Title of publication	Di-μ-methanolato-bis[(2-<i>tert</i>-butyl-6-methylphenolato-κ<i>O</i>)methyltitanium(IV)]
Authors of publication	Nielson, Alastair J.; Shen, Chaohong; Waters, Joyce M.
Journal of publication	Acta Crystallographica Section E
Year of publication	2013
Journal volume	69
Journal issue	10
Pages of publication	m554 - m555
a	15.127 ± 0.003 Å
b	11.067 ± 0.002 Å
c	15.821 ± 0.003 Å
α	90°
β	115.71 ± 0.03°
γ	90°
Cell volume	2386.4 ± 1 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
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	0.0435
Residual factor for significantly intense reflections	0.0344
Weighted residual factors for significantly intense reflections	0.084
Weighted residual factors for all reflections included in the refinement	0.0889
Goodness-of-fit parameter for all reflections included in the refinement	1.044
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
176798 (current)	2016-02-21	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23.	2238619.cif
89561	2013-11-06	cif/ Adding structures of 2238619 via cif-deposit CGI script.	2238619.cif