Crystallography Open Database

Information card for entry 1557659

Preview

Coordinates	1557659.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H40 Cl4 Fe2 N6 O10
Calculated formula	C32 H40 Cl4 Fe2 N6 O10
SMILES	c1cccc2[n]1[Fe]13([n]4ccccc4[C@@H]4[N]51[C@H]2OCC5(C[OH]3)CO4)(O[Fe]123([n]4ccccc4[C@@H]4[N]52[C@@H](OCC5(C[OH]3)CO4)c2cccc[n]12)Cl)Cl.[Cl-].O.O.[Cl-].O
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	11.8719 ± 0.0006 Å
b	16.9617 ± 0.0008 Å
c	9.4064 ± 0.0005 Å
α	90°
β	102.136 ± 0.002°
γ	90°
Cell volume	1851.81 ± 0.16 Å³
Cell temperature	125 ± 2 K
Ambient diffraction temperature	125 ± 2 K
Number of distinct elements	6
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	0.0639
Residual factor for significantly intense reflections	0.0487
Weighted residual factors for significantly intense reflections	0.11
Weighted residual factors for all reflections included in the refinement	0.1185
Goodness-of-fit parameter for all reflections included in the refinement	1.04
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.	1557659.cif
252672	2020-06-05	cif/ Updating files of 1557658, 1557659 Original log message: Adding full bibliography for 1557658--1557659.cif.	1557659.cif
249713	2020-03-26	cif/ Adding structures of 1557658, 1557659 via cif-deposit CGI script.	1557659.cif