Crystallography Open Database

Information card for entry 4337723

Preview

Coordinates	4337723.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C54 H43 B Cl2 Fe N6 O4
Calculated formula	C54 H43 B Cl2 Fe N6 O4
SMILES	[Fe]12(OC(=O)C(O)c3ccccc3)([OH2])[n]3n(c(c4ccccc4)cc3c3ccccc3)[BH](n3[n]1c(cc3c1ccccc1)c1ccccc1)n1[n]2c(cc1c1ccccc1)c1ccccc1.ClCCl
Title of publication	Reactivity of an Iron-Oxygen Oxidant Generated upon Oxidative Decarboxylation of Biomimetic Iron(II) α-Hydroxy Acid Complexes.
Authors of publication	Paria, Sayantan; Chatterjee, Sayanti; Paine, Tapan Kanti
Journal of publication	Inorganic chemistry
Year of publication	2014
Journal volume	53
Journal issue	6
Pages of publication	2810 - 2821
a	10.0685 ± 0.0011 Å
b	35.818 ± 0.004 Å
c	15.7399 ± 0.0013 Å
α	90°
β	123.364 ± 0.005°
γ	90°
Cell volume	4740.8 ± 0.9 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
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	0.0759
Residual factor for significantly intense reflections	0.0601
Weighted residual factors for significantly intense reflections	0.1439
Weighted residual factors for all reflections included in the refinement	0.1545
Goodness-of-fit parameter for all reflections included in the refinement	1.044
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
179480 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/77.	4337723.cif
107711	2014-03-22	cif/ Adding structures of 4337723 via cif-deposit CGI script.	4337723.cif