Crystallography Open Database

Information card for entry 7026063

Preview

Coordinates	7026063.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H29 Cl Fe N2 O2
Calculated formula	C23 H29 Cl Fe N2 O2
SMILES	c12c(cc(cc1C[N]13CC[N]4([Fe]1(O2)(Cl)Oc1c(cc(cc1C4)C)C)CCC3)C)C
Title of publication	Novel square pyramidal iron(III) complexes of linear tetradentate bis(phenolate) ligands as structural and reactive models for intradiol-cleaving 3,4-PCD enzymes: Quinone formation vs. intradiol cleavage.
Authors of publication	Mayilmurugan, Ramasamy; Sankaralingam, Muniyandi; Suresh, Eringathodi; Palaniandavar, Mallayan
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2010
Journal volume	39
Journal issue	40
Pages of publication	9611 - 9625
a	20.257 ± 0.002 Å
b	15.3291 ± 0.0017 Å
c	7.3121 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	2270.6 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	36
Hermann-Mauguin space group symbol	C m c 21
Hall space group symbol	C 2c -2
Residual factor for all reflections	0.0618
Residual factor for significantly intense reflections	0.0522
Weighted residual factors for significantly intense reflections	0.135
Weighted residual factors for all reflections included in the refinement	0.1631
Goodness-of-fit parameter for all reflections included in the refinement	1.144
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
179966 (current)	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/60.	7026063.cif
93397	2014-01-13	cif/ Adding structures of 7026063 via cif-deposit CGI script.	7026063.cif