Crystallography Open Database

Information card for entry 4334907

Preview

Coordinates	4334907.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H31 Br2 Fe N5 O3
Calculated formula	C31 H29 Br2 Fe N5 O3
SMILES	c12cccc3C4(c5cccc[n]5[Fe]5([n]23)([n]2ccccc2C1(c1cccc[n]51)O)([n]1ccccc41)Br)O.CCOCC.[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	8.57842 ± 0.00011 Å
b	10.0637 ± 0.00012 Å
c	17.5345 ± 0.0003 Å
α	90°
β	97.3323 ± 0.0013°
γ	90°
Cell volume	1501.39 ± 0.04 Å³
Cell temperature	183 ± 2 K
Ambient diffraction temperature	183 ± 2 K
Number of distinct elements	6
Space group number	7
Hermann-Mauguin space group symbol	P 1 c 1
Hall space group symbol	P -2yc
Residual factor for all reflections	0.0458
Residual factor for significantly intense reflections	0.0376
Weighted residual factors for significantly intense reflections	0.0858
Weighted residual factors for all reflections included in the refinement	0.091
Goodness-of-fit parameter for all reflections included in the refinement	1.051
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.	4334907.cif
100792	2014-02-07	cif/ Adding structures of 4334907 via cif-deposit CGI script.	4334907.cif