Crystallography Open Database

Information card for entry 7001422

Preview

Coordinates	7001422.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H47 N3 Ti
Calculated formula	C34 H47 N3 Ti
SMILES	C1CCC2=[N]1[Ti]1345([c]6([c]1([c]4([c]5([c]63C)C)C)C)C)(N2c1cc(cc(c1)C)C)=Nc1c(cccc1C(C)C)C(C)C
Title of publication	Titanium hydroamination catalysts bearing a 2-aminopyrrolinato spectator ligand: monitoring the individual reaction steps
Authors of publication	Weitershaus, Katharina; Ward, Benjamin D.; Kubiak, Raphael; Müller, Carsten; Wadepohl, Hubert; Doye, Sven; Gade, Lutz H.
Journal of publication	Dalton Transactions
Year of publication	2009
Journal issue	23
Pages of publication	4586 - 4602
a	8.0565 ± 0.0004 Å
b	10.2565 ± 0.0005 Å
c	18.9495 ± 0.001 Å
α	86.297 ± 0.001°
β	84.829 ± 0.001°
γ	79.427 ± 0.001°
Cell volume	1531.13 ± 0.13 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0606
Residual factor for significantly intense reflections	0.0436
Weighted residual factors for significantly intense reflections	0.1168
Weighted residual factors for all reflections included in the refinement	0.1255
Goodness-of-fit parameter for all reflections included in the refinement	1.079
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
179712 (current)	2016-03-25	cif/7/00/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/00/14.	7001422.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7001422.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7001422.cif
1143	2010-05-03	cif/7/ Adding CIFs from Dalton-Trans-2009/ deposition.	7001422.cif