Crystallography Open Database

Information card for entry 4332758

Preview

Coordinates	4332758.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H42 N6 Ti
Calculated formula	C28 H42 N6 Ti
SMILES	[Ti]12(N(C)C)(N(C)C)(N(C3=[N]1CCC3)c1cc(cc(c1)C)C)N(C1=[N]2CCC1)c1cc(cc(c1)C)C
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	15.973 ± 0.0005 Å
b	8.249 ± 0.0003 Å
c	22.588 ± 0.001 Å
α	90°
β	110.315 ± 0.0017°
γ	90°
Cell volume	2791.1 ± 0.18 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/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1823
Residual factor for significantly intense reflections	0.0645
Weighted residual factors for significantly intense reflections	0.144
Weighted residual factors for all reflections included in the refinement	0.1871
Goodness-of-fit parameter for all reflections included in the refinement	0.921
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
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.	4332758.cif
98530	2014-01-30	cif/ Adding structures of 4332755, 4332756, 4332757, 4332758, 4332759 via cif-deposit CGI script.	4332758.cif