Crystallography Open Database

Information card for entry 4337722

Preview

Coordinates	4337722.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C51 H47 B Fe N6 O4
Calculated formula	C51 H47 B Fe N6 O4
SMILES	[Fe]123([n]4n(c(c5ccccc5)cc4c4ccccc4)[BH](n4[n]1c(cc4c1ccccc1)c1ccccc1)n1[n]2c(c2ccccc2)cc1c1ccccc1)OC(=O)C([O]3C)(C)C.CO
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	17.31 ± 0.004 Å
b	9.1759 ± 0.0019 Å
c	29.294 ± 0.006 Å
α	90°
β	95.267 ± 0.007°
γ	90°
Cell volume	4633.3 ± 1.7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	13
Hermann-Mauguin space group symbol	P 1 2/c 1
Hall space group symbol	-P 2yc
Residual factor for all reflections	0.0877
Residual factor for significantly intense reflections	0.0809
Weighted residual factors for significantly intense reflections	0.216
Weighted residual factors for all reflections included in the refinement	0.2195
Goodness-of-fit parameter for all reflections included in the refinement	1.212
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.	4337722.cif
107710	2014-03-22	cif/ Adding structures of 4337722 via cif-deposit CGI script.	4337722.cif