Crystallography Open Database

Information card for entry 4332755

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Structure parameters

Formula	C32 H50 N6 O2 Ti
Calculated formula	C32 H50 N6 O2 Ti
SMILES	[Ti]123(OC[C@@H]([N]3=C(N(C)C)N2c2c(C)cccc2C)C(C)C)([N](=C2OC[C@@H](N12)C(C)C)c1c(cccc1C)C)N(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	9.502 ± 0.005 Å
b	16.326 ± 0.005 Å
c	10.807 ± 0.005 Å
α	90°
β	94 ± 0.05°
γ	90°
Cell volume	1672.4 ± 1.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.102
Residual factor for significantly intense reflections	0.0662
Weighted residual factors for significantly intense reflections	0.1299
Weighted residual factors for all reflections included in the refinement	0.1634
Goodness-of-fit parameter for all reflections included in the refinement	1.009
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
301839 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/33/ Each referenced PubChem compound corresponds to the full crystal structure.	4332755.cif
179430	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.	4332755.cif
98530	2014-01-30	cif/ Adding structures of 4332755, 4332756, 4332757, 4332758, 4332759 via cif-deposit CGI script.	4332755.cif