Crystallography Open Database

Information card for entry 4312233

Preview

Coordinates	4312233.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	iPrLDBFTi2Cp2Me4
Formula	C40 H56 N4 O Ti2
Calculated formula	C40 H56 N4 O Ti2
SMILES	C1(c2cccc3c2Oc2c3cccc2C2=[N](C(C)C)[Ti]3456(C)([cH]7[cH]6[cH]5[cH]4[cH]37)(N2C(C)C)C)=[N](C(C)C)[Ti]2345([cH]6[cH]2[cH]5[cH]4[cH]36)(N1C(C)C)(C)C
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	24.6997 ± 0.001 Å
b	12.8143 ± 0.0005 Å
c	12.1194 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	3835.9 ± 0.3 Å³
Cell temperature	143 ± 2 K
Ambient diffraction temperature	143 ± 2 K
Number of distinct elements	5
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor for all reflections	0.1003
Residual factor for significantly intense reflections	0.0522
Weighted residual factors for significantly intense reflections	0.1251
Weighted residual factors for all reflections included in the refinement	0.1438
Goodness-of-fit parameter for all reflections included in the refinement	0.956
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4312233.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4312233.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4312233.cif
3738	2010-11-17	../uploads/cif-deposit/cod/cif Adding structures of 4312233 via cif-deposit CGI script.	4312233.cif