Crystallography Open Database

Information card for entry 4342333

Preview

Coordinates	4342333.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H42 Cl4 Fe2 N6
Calculated formula	C40 H42 Cl4 Fe2 N6
SMILES	c1(cccc2C3c4cccc([n]4[Fe]4([n]12)([NH]3Cc1ccccc1)([Cl][Fe]12([n]3c(cccc3C(c3cccc([n]13)C)[NH]2Cc1ccccc1)C)([Cl]4)Cl)Cl)C)C
Title of publication	Oxygenative aromatic ring cleavage of 2-aminophenol with dioxygen catalyzed by a nonheme iron complex: catalytic functional model of 2-aminophenol dioxygenases.
Authors of publication	Chatterjee, Sayanti; Paine, Tapan Kanti
Journal of publication	Inorganic chemistry
Year of publication	2015
Journal volume	54
Journal issue	4
Pages of publication	1720 - 1727
a	24.995 ± 0.003 Å
b	13.8687 ± 0.0017 Å
c	16.1645 ± 0.0019 Å
α	90°
β	129.524 ± 0.003°
γ	90°
Cell volume	4322.2 ± 0.9 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0676
Residual factor for significantly intense reflections	0.0503
Weighted residual factors for significantly intense reflections	0.144
Weighted residual factors for all reflections included in the refinement	0.153
Goodness-of-fit parameter for all reflections included in the refinement	1.064
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
179526 (current)	2016-03-24	cif/4/34/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/34/23.	4342333.cif
132804	2015-03-04	cif/ Updating files of 4342333 Original log message: Adding full bibliography for 4342333.cif.	4342333.cif
131153	2015-02-05	cif/ Adding structures of 4342333 via cif-deposit CGI script.	4342333.cif