Crystallography Open Database

Information card for entry 1513596

Preview

Coordinates	1513596.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H26 F6 Fe N4 O6 S2
Calculated formula	C17 H26 F6 Fe N4 O6 S2
SMILES	[Fe]123(OS(=O)(=O)C(F)(F)F)(OS(=O)(=O)C(F)(F)F)[n]4c(C)cccc4C[N]41CC[N]3(CC[N]2(CC4)C)C
Title of publication	Fe(6-Me-PyTACN)-catalyzed, one-pot oxidative cleavage of methyl oleate and oleic acid into carboxylic acids with H2O2 and NaIO4
Authors of publication	Spannring, Peter; Prat, Irene; Costas, Miquel; Lutz, Martin; Bruijnincx, Pieter C. A.; Weckhuysen, Bert. M.; Klein Gebbink, Robertus J. M.
Journal of publication	Catalysis Science & Technology
Year of publication	2014
Journal volume	4
Journal issue	3
Pages of publication	708
a	8.9413 ± 0.0006 Å
b	15.7005 ± 0.001 Å
c	17.7436 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	2490.9 ± 0.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	7
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.029
Residual factor for significantly intense reflections	0.025
Weighted residual factors for significantly intense reflections	0.0559
Weighted residual factors for all reflections included in the refinement	0.0576
Goodness-of-fit parameter for all reflections included in the refinement	1.096
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
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.	1513596.cif
105078	2014-03-11	cif/ Adding structures of 1513596 via cif-deposit CGI script.	1513596.cif