Crystallography Open Database

Information card for entry 1557658

Preview

Coordinates	1557658.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H46 Cl10 Fe4 N6 O9
Calculated formula	C36 H46 Cl10 Fe4 N6 O9
SMILES	c1cccc2[n]1[Fe]13([n]4ccccc4[C@@H]4[N]51[C@H]2OCC5(C[OH]3)CO4)(Cl)O[Fe]123([n]4ccccc4[C@@H]4[N]52[C@@H](OCC5(C[OH]3)CO4)c2cccc[n]12)Cl.OCC.[Cl-][Fe](Cl)(Cl)Cl.OCC.[Cl-][Fe](Cl)(Cl)Cl
Title of publication	A dinuclear iron complex as an efficient electrocatalyst for homogeneous water oxidation reaction
Authors of publication	Karim, Suhana; Chakraborty, Aratrika; Samanta, Debabrata; Zangrando, Ennio; Ghosh, Totan; Das, Debasis
Journal of publication	Catalysis Science & Technology
Year of publication	2020
Journal volume	10
Journal issue	9
Pages of publication	2830 - 2837
a	13.612 ± 0.003 Å
b	13.537 ± 0.002 Å
c	14.409 ± 0.003 Å
α	90°
β	109.931 ± 0.006°
γ	90°
Cell volume	2496.1 ± 0.8 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0979
Residual factor for significantly intense reflections	0.0867
Weighted residual factors for significantly intense reflections	0.2206
Weighted residual factors for all reflections included in the refinement	0.2273
Goodness-of-fit parameter for all reflections included in the refinement	1.116
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
257215 (current)	2020-10-06	cif/ Updating files of 1557658, 1557659 Original log message: Adding full bibliography for 1557658--1557659.cif.	1557658.cif
252672	2020-06-05	cif/ Updating files of 1557658, 1557659 Original log message: Adding full bibliography for 1557658--1557659.cif.	1557658.cif
249713	2020-03-26	cif/ Adding structures of 1557658, 1557659 via cif-deposit CGI script.	1557658.cif