Crystallography Open Database

Information card for entry 7023736

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Coordinates	7023736.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	tris(N-(2,6-dimethylphenyl)benzamidate) mono(dimethylamido) titanium, 1
Formula	C47 H48 N4 O3 Ti
Calculated formula	C47 H48 N4 O3 Ti
SMILES	[Ti]12(OC(=[N]1c1c(cccc1C)C)c1ccccc1)(OC(=[N]2c1c(cccc1C)C)c1ccccc1)(O/C(=N\c1c(cccc1C)C)c1ccccc1)N(C)C
Title of publication	Synthesis, structure, and reactivity of tris(amidate) mono(amido) and tetrakis(amidate) complexes of group 4 transition metals.
Authors of publication	Payne, Philippa R.; Thomson, Robert K.; Medeiros, Diane M.; Wan, Geoff; Schafer, Laurel L.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2013
Journal volume	42
Journal issue	44
Pages of publication	15670 - 15677
a	24.942 ± 0.003 Å
b	10.581 ± 0.001 Å
c	31.085 ± 0.003 Å
α	90°
β	90.418 ± 0.002°
γ	90°
Cell volume	8203.5 ± 1.5 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 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	0.0685
Residual factor for significantly intense reflections	0.0502
Weighted residual factors for significantly intense reflections	0.1087
Weighted residual factors for all reflections included in the refinement	0.1164
Goodness-of-fit parameter for all reflections included in the refinement	1.077
Diffraction radiation probe	x-ray
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
179942 (current)	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/37.	7023736.cif
90620	2013-11-18	cif/ Adding structures of 7023736, 7023737, 7023738, 7023739, 7023740 via cif-deposit CGI script.	7023736.cif