Crystallography Open Database

Information card for entry 7001398

Preview

Coordinates	7001398.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Cp*Ti(Me)(ONMeCH2)2
Formula	C15 H28 N2 O2 Ti
Calculated formula	C15 H28 N2 O2 Ti
SMILES	[Ti]1234567(O[N]2(C)CC[N]3(O1)C)([c]1([c]7([c]6([c]5([c]41C)C)C)C)C)C
Title of publication	Bis-hydroxylaminato group 4 half-sandwich complexes—syntheses, structures and polymerisation activity studies
Authors of publication	Willner, Alexander; Niemeyer, Jochen; Mitzel, Norbert W.
Journal of publication	Dalton Transactions
Year of publication	2009
Journal issue	23
Pages of publication	4473 - 4480
a	13.138 ± 0.002 Å
b	15.313 ± 0.0018 Å
c	16.625 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	3344.7 ± 0.8 Å³
Cell temperature	163 ± 2 K
Ambient diffraction temperature	163 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.1149
Residual factor for significantly intense reflections	0.1103
Weighted residual factors for significantly intense reflections	0.2468
Weighted residual factors for all reflections included in the refinement	0.249
Goodness-of-fit parameter for all reflections included in the refinement	1.32
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
179710 (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 7/00/13.	7001398.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7001398.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7001398.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	7001398.cif
1143	2010-05-03	cif/7/ Adding CIFs from Dalton-Trans-2009/ deposition.	7001398.cif