Crystallography Open Database

Information card for entry 4306753

Preview

Coordinates	4306753.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H23 Cl3 Fe N3 O
Calculated formula	C18 H23 Cl3 Fe N3 O
SMILES	[Fe]12(Cl)(Cl)(Cl)[O]=C(Nc3c(CC)cccc3CC)C[NH]2Cc2[n]1cccc2
Title of publication	Mimicking the Intradiol Catechol Cleavage Activity of Catechol Dioxygenase by High-Spin Iron(III) Complexes of a New Class of a Facially Bound [N2O] Ligand
Authors of publication	Manas K. Panda; Alex John; Mobin M. Shaikh; Prasenjit Ghosh
Journal of publication	Inorganic Chemistry
Year of publication	2008
Journal volume	47
Pages of publication	11847 - 11856
a	9.7314 ± 0.0007 Å
b	14.145 ± 0.002 Å
c	15.2205 ± 0.001 Å
α	90°
β	90.853 ± 0.006°
γ	90°
Cell volume	2094.9 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.1672
Residual factor for significantly intense reflections	0.0557
Weighted residual factors for significantly intense reflections	0.106
Weighted residual factors for all reflections included in the refinement	0.1327
Goodness-of-fit parameter for all reflections included in the refinement	1.018
Diffraction radiation wavelength	0.7093 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179105 (current)	2016-03-23	cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/67.	4306753.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4306753.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4306753.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	4306753.cif
1167	2010-05-13	cif/ Adding data from the rest of 2009 RSC journals, Inorg-Chem-2008 and Chem-Comm-2010_18-19.	4306753.cif