Crystallography Open Database

Information card for entry 2242001

2242000 << 2242001 >> 2242002

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Coordinates	2242001.cif
Structure factors	2242001.hkl
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Di-μ-bromido-2:3κ^4^<i>Br</i>:<i>Br</i>-bis{2-(2,2-dimethylpropanimidoyl)-<i>N</i>-[2-(2,2-dimethylpropanimidoyl)-4-methylphenyl]-4-methylaniline}-1κ^3^<i>N</i>,<i>N</i>',<i>N</i>'';4κ^3^<i>N</i>,<i>N</i>',<i>N</i>''-tetra-μ-isopropanolato-1:2κ^4^<i>O</i>:<i>O</i>;3:4κ^4^<i>O</i>:<i>O</i>-diisopropanolato-1κ<i>O</i>,4κ<i>O</i>-2,3-dilithium-1,4-dititanium
Formula	C97.5 H140 Br2 Li2 N6 O6 Ti2
Calculated formula	C66 H106 Br2 Li2 N6 O6 Ti2
Title of publication	Crystal structures of a novel NNN pincer ligand and its dinuclear titanium(IV) alkoxide pincer complex
Authors of publication	Pedziwiatr, Jakub; Ghiviriga, Ion; Abboud, Khalil A.; Veige, Adam S.
Journal of publication	Acta Crystallographica Section E
Year of publication	2017
Journal volume	73
Journal issue	2
Pages of publication	122 - 126
a	12.2546 ± 0.0003 Å
b	12.724 ± 0.0003 Å
c	15.9477 ± 0.0005 Å
α	75.8613 ± 0.0015°
β	68.0449 ± 0.0015°
γ	83.22 ± 0.0017°
Cell volume	2235.49 ± 0.11 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.067
Residual factor for significantly intense reflections	0.0579
Weighted residual factors for significantly intense reflections	0.1635
Weighted residual factors for all reflections included in the refinement	0.1723
Goodness-of-fit parameter for all reflections included in the refinement	1.099
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	Yes

Version history

Revision	Date	Message	Files
189999 (current)	2017-01-07	cif/ hkl/ Adding structures of 2242000, 2242001 via cif-deposit CGI script.	2242001.cif 2242001.hkl