Crystallography Open Database

Information card for entry 4339864

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Coordinates	4339864.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H52 Cl3 N2 O2 Re
Calculated formula	C29 H52 Cl3 N2 O2 Re
SMILES	[Re]1(Cl)(Cl)(Cl)(=O)OC(=CC(=[N]1c1c(cccc1C)C)C)C.[N+](CCCC)(CCCC)(CCCC)CCCC
Title of publication	Rhenium(V) oxo complexes with acetylacetone derived Schiff bases: structure and catalytic epoxidation.
Authors of publication	Sachse, Anna; Mösch-Zanetti, Nadia C; Lyashenko, Ganna; Wielandt, J. Wolfram; Most, Kerstin; Magull, Jörg; Dall'Antonia, Fabio; Pal, Aritra; Herbst-Irmer, Regine
Journal of publication	Inorganic chemistry
Year of publication	2007
Journal volume	46
Journal issue	17
Pages of publication	7129 - 7135
a	13.4531 ± 0.0009 Å
b	16.9556 ± 0.0013 Å
c	15.5468 ± 0.001 Å
α	90°
β	113.56 ± 0.005°
γ	90°
Cell volume	3250.7 ± 0.4 Å³
Cell temperature	133 ± 2 K
Ambient diffraction temperature	133 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0299
Residual factor for significantly intense reflections	0.0234
Weighted residual factors for significantly intense reflections	0.0535
Weighted residual factors for all reflections included in the refinement	0.0551
Goodness-of-fit parameter for all reflections included in the refinement	0.957
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
179501 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/98.	4339864.cif
117589	2014-06-15	cif/ Adding structures of 4339864 via cif-deposit CGI script.	4339864.cif