Crystallography Open Database

Information card for entry 4332759

Preview

Coordinates	4332759.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H50 N6 Ti
Calculated formula	C40 H50 N6 Ti
SMILES	[Ti]12([N](=C3N1[C@@H](c1ccccc1)CC3)c1cc(cc(c1)C)C)([N](=C1N2[C@@H](c2ccccc2)CC1)c1cc(cc(c1)C)C)(N(C)C)N(C)C.[Ti]12([N](=C3N1[C@H](c1ccccc1)CC3)c1cc(cc(c1)C)C)([N](=C1N2[C@H](c2ccccc2)CC1)c1cc(cc(c1)C)C)(N(C)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	21.222 ± 0.003 Å
b	12.1398 ± 0.0015 Å
c	15.759 ± 0.002 Å
α	90°
β	117.311 ± 0.002°
γ	90°
Cell volume	3607.4 ± 0.8 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.06
Residual factor for significantly intense reflections	0.0402
Weighted residual factors for all reflections	0.1186
Weighted residual factors for significantly intense reflections	0.0938
Weighted residual factors for all reflections included in the refinement	0.1186
Goodness-of-fit parameter for all reflections included in the refinement	0.9033
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4332759.cif
130086	2015-01-23	cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ \| xargs -i sh -c 'cif_fix_values {} \ \| cif_filter --add-cif-header {} \ \| sponge {}'	4332759.cif
98530	2014-01-30	cif/ Adding structures of 4332755, 4332756, 4332757, 4332758, 4332759 via cif-deposit CGI script.	4332759.cif