Crystallography Open Database

Information card for entry 1518538

Preview

Coordinates	1518538.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H33 Cl3 Fe N5 O3
Calculated formula	C19 H33 Cl3 Fe N5 O3
SMILES	[Fe]12(Cl)(Cl)(Oc3ccccc3C=[N]1CC[N]12CC[NH2+]CC1)[O]=CN(C)C.[Cl-].O=CN(C)C
Title of publication	Catalytic behaviour of a novel Fe(iii) Schiff base complex in the mild oxidation of cyclohexane
Authors of publication	Nesterov, Dmytro S.; Nesterova, Oksana V.; Guedes da Silva, M. Fátima C.; Pombeiro, Armando J. L.
Journal of publication	Catal. Sci. Technol.
Year of publication	2015
Journal volume	5
Journal issue	3
Pages of publication	1801
a	7.2528 ± 0.0004 Å
b	12.6837 ± 0.0006 Å
c	14.9215 ± 0.0008 Å
α	106.95 ± 0.002°
β	99.766 ± 0.002°
γ	99.208 ± 0.003°
Cell volume	1261.66 ± 0.12 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0578
Residual factor for significantly intense reflections	0.04
Weighted residual factors for significantly intense reflections	0.1073
Weighted residual factors for all reflections included in the refinement	0.1191
Goodness-of-fit parameter for all reflections included in the refinement	0.964
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1518538.cif
133076	2015-03-06	cif/ Updating files of 1518538 Original log message: Adding full bibliography for 1518538.cif.	1518538.cif
129497	2015-01-10	cif/ Adding structures of 1518538 via cif-deposit CGI script.	1518538.cif