Crystallography Open Database

Information card for entry 2238875

Preview

Coordinates	2238875.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	Bis(μ-2-hydroxymethyl-2-methylpropane-1,3-diolato)bis[dichloridotitanium(IV)] diethyl ether disolvate
Formula	C18 H40 Cl4 O8 Ti2
Calculated formula	C18 H40 Cl4 O8 Ti2
SMILES	C1C2(CO[Ti]34([O]1[Ti]1([OH]C2)([O]3CC(CO1)(C[OH]4)C)(Cl)Cl)(Cl)Cl)C.O(CC)CC.CCOCC
Title of publication	Bis(μ-2-hydroxymethyl-2-methylpropane-1,3-diolato)bis[dichloridotitanium(IV)] diethyl ether disolvate
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	12
Pages of publication	m676 - m677
a	7.9617 ± 0.0003 Å
b	9.6379 ± 0.0004 Å
c	10.5783 ± 0.0005 Å
α	71.351 ± 0.001°
β	82.023 ± 0.001°
γ	66.757 ± 0.001°
Cell volume	706.6 ± 0.05 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0249
Residual factor for significantly intense reflections	0.0215
Weighted residual factors for significantly intense reflections	0.059
Weighted residual factors for all reflections included in the refinement	0.0606
Goodness-of-fit parameter for all reflections included in the refinement	1.043
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.	2238875.cif
92201	2014-01-12	cif/ Adding structures of 2238875 via cif-deposit CGI script.	2238875.cif