Crystallography Open Database

Information card for entry 4334906

Preview

Coordinates	4334906.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H31 Br2 Mn N5 O3
Calculated formula	C31 H31 Br2 Mn N5 O3
SMILES	[Mn]1234(Br)[n]5c(cccc5C(c5cccc[n]35)(c3cccc[n]23)O)C(c2cccc[n]42)(c2cccc[n]12)O.[Br-].CCOCC
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	8.5912 ± 0.00009 Å
b	10.0507 ± 0.00012 Å
c	17.6921 ± 0.0002 Å
α	90°
β	97.2975 ± 0.0011°
γ	90°
Cell volume	1515.3 ± 0.03 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	0.0407
Residual factor for significantly intense reflections	0.0338
Weighted residual factors for significantly intense reflections	0.0693
Weighted residual factors for all reflections included in the refinement	0.0733
Goodness-of-fit parameter for all reflections included in the refinement	1.044
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.	4334906.cif
100791	2014-02-07	cif/ Adding structures of 4334906 via cif-deposit CGI script.	4334906.cif