Crystallography Open Database

Information card for entry 4334912

Preview

Coordinates	4334912.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H19 Br2 Fe N5 O
Calculated formula	C26 H19 Br2 Fe N5 O
SMILES	c1cccc2C3(c4cccc5c6cccc[n]6[Fe]6([n]12)([n]45)([n]1ccccc1c1cccc3[n]61)Br)O.[Br-]
Title of publication	3d Element Complexes of Pentadentate Bipyridine-Pyridine-Based Ligand Scaffolds: Structures and Photocatalytic Activities
Authors of publication	Cyril Bachmann; Miguel Guttentag; Bernhard Spingler; Roger Alberto
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	6055 - 6061
a	10.996 ± 0.0009 Å
b	11.209 ± 0.0006 Å
c	12.2723 ± 0.0008 Å
α	88.938 ± 0.005°
β	65.727 ± 0.007°
γ	63.003 ± 0.007°
Cell volume	1202.04 ± 0.19 Å³
Cell temperature	183 ± 2 K
Ambient diffraction temperature	183 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0692
Residual factor for significantly intense reflections	0.045
Weighted residual factors for significantly intense reflections	0.0775
Weighted residual factors for all reflections included in the refinement	0.0873
Goodness-of-fit parameter for all reflections included in the refinement	1.028
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
179452 (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 4/33/49.	4334912.cif
100797	2014-02-07	cif/ Adding structures of 4334912 via cif-deposit CGI script.	4334912.cif