Crystallography Open Database

Information card for entry 4312232

Preview

Coordinates	4312232.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	(iPr4Xan)Ti2Cp2Cl2
Formula	C39 H50 Cl2 N4 O Ti2
Calculated formula	C39 H50 Cl2 N4 O Ti2
SMILES	[Ti]1234567([Cl][Ti]89%10%11%12([Cl]1)([N](=C(N%10C(C)C)c1c%10Oc%13c(C(=[N]2C(C)C)N3C(C)C)cccc%13C(C)(C)c%10ccc1)C(C)C)[cH]1[cH]8[cH]9[cH]%11[cH]%121)[cH]1[cH]6[cH]7[cH]4[cH]51
Title of publication	Dititanium Complexes of Preorganized Binucleating Bis(amidinates)
Authors of publication	Michael J. McNevin; John R. Hagadorn
Journal of publication	Inorganic Chemistry
Year of publication	2004
Journal volume	43
Pages of publication	8547 - 8554
a	10.9048 ± 0.0003 Å
b	24.8225 ± 0.0006 Å
c	13.9014 ± 0.0003 Å
α	90°
β	92.788 ± 0.001°
γ	90°
Cell volume	3758.44 ± 0.16 Å³
Cell temperature	141 ± 2 K
Ambient diffraction temperature	141 ± 2 K
Number of distinct elements	6
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	0.0591
Residual factor for significantly intense reflections	0.0403
Weighted residual factors for significantly intense reflections	0.0982
Weighted residual factors for all reflections included in the refinement	0.1054
Goodness-of-fit parameter for all reflections included in the refinement	1.024
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
179161 (current)	2016-03-23	cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/22.	4312232.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4312232.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4312232.cif
3737	2010-11-17	../uploads/cif-deposit/cod/cif Adding structures of 4312232 via cif-deposit CGI script.	4312232.cif