Crystallography Open Database

Information card for entry 7027102

Preview

Coordinates	7027102.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	[Ti{N(Tol)C(O)O}(Me4taa)]
Formula	C30 H28 N5 O2 Ti
Calculated formula	C30 H29 N5 O2 Ti
SMILES	[Ti]1234(N5C(=CC(=[N]1c1ccccc1N3C(=CC(=[N]2c1c5cccc1)C)C)C)C)N(C(=O)O4)c1ccc(cc1)C
Title of publication	Cycloaddition reactions of titanium and zirconium imido, oxo and hydrazido complexes supported by tetraaza macrocyclic ligands ‡
Authors of publication	Blake, Alexander J.; McInnes, Jacqueline M.; Mountford, Philip; Nikonov, Georgii I.; Swallow, Daniel; Watkin, David J.
Journal of publication	Journal of the Chemical Society, Dalton Transactions
Year of publication	1999
Journal issue	3
Pages of publication	379
a	8.92 ± 0.002 Å
b	12.903 ± 0.003 Å
c	13.55 ± 0.01 Å
α	67.19 ± 0.04°
β	76.02 ± 0.04°
γ	73.68 ± 0.02°
Cell volume	1364.1 ± 1.2 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for significantly intense reflections	0.067
Weighted residual factors for significantly intense reflections	0.0736
Goodness-of-fit parameter for significantly intense reflections	1.106
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176453 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7027102.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 {}'	7027102.cif
94999	2014-01-28	cif/ Adding structures of 7027102 via cif-deposit CGI script.	7027102.cif