Crystallography Open Database

Information card for entry 4332757

Preview

Coordinates	4332757.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H34 N6 Ti
Calculated formula	C24 H34 N6 Ti
SMILES	[Ti]12(N(C)C)([N]3=C(N1c1ccccc1)CCC3)(N(C)C)[N]1=C(N2c2ccccc2)CCC1
Title of publication	2-Aminopyrrolines: New Chiral Amidinate Ligands with a Rigid Well-Defined Molecular Structure and Their Coordination to TiIV
Authors of publication	Ward, Benjamin D.; Risler, Hélène; Weitershaus, Katharina; Bellemin-Laponnaz, Stéphane; Wadepohl, Hubert; Gade, Lutz H.
Journal of publication	Inorganic Chemistry
Year of publication	2006
Journal volume	45
Journal issue	19
Pages of publication	7777 - 7787
a	8.605 ± 0.005 Å
b	16.71 ± 0.005 Å
c	16.677 ± 0.005 Å
α	90°
β	93.63 ± 0.05°
γ	90°
Cell volume	2393.2 ± 1.7 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/a 1
Hall space group symbol	-P 2yab
Residual factor for all reflections	0.1726
Residual factor for significantly intense reflections	0.1008
Weighted residual factors for significantly intense reflections	0.1524
Weighted residual factors for all reflections included in the refinement	0.1724
Goodness-of-fit parameter for all reflections included in the refinement	1.18
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179430 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/27.	4332757.cif
98530	2014-01-30	cif/ Adding structures of 4332755, 4332756, 4332757, 4332758, 4332759 via cif-deposit CGI script.	4332757.cif