Crystallography Open Database

Information card for entry 4073150

Preview

Coordinates	4073150.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H36 Cl2 N4 Ti
Calculated formula	C40 H36 Cl2 N4 Ti
SMILES	[Ti]1(Cl)(Cl)(N(c2c3ccccc3c3ccccc3c2N1c1cc(cc(c1)C)C)c1cc(cc(c1)C)C)([n]1ccccc1)[n]1ccccc1
Title of publication	Imido and Organometallic-Amido Titanium(IV) Complexes of a Chelating Phenanthrenediamide Ligand
Authors of publication	Ketterer, Nicole A.; Ziller, Joseph W.; Rheingold, Arnold L.; Heyduk, Alan F.
Journal of publication	Organometallics
Year of publication	2007
Journal volume	26
Journal issue	22
Pages of publication	5330
a	34.856 ± 0.007 Å
b	13.879 ± 0.003 Å
c	15.984 ± 0.003 Å
α	90°
β	107.438 ± 0.003°
γ	90°
Cell volume	7377 ± 3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.128
Residual factor for significantly intense reflections	0.1202
Weighted residual factors for significantly intense reflections	0.2976
Weighted residual factors for all reflections included in the refinement	0.3018
Goodness-of-fit parameter for all reflections included in the refinement	1.207
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
178620 (current)	2016-03-21	cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/31.	4073150.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4073150.cif
47256	2012-03-23	cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories.	4073150.cif
46194	2012-03-21	../uploads/cif-deposit/cod/cif Adding structures of 4073150, 4073151, 4073152 via cif-deposit CGI script.	4073150.cif