Crystallography Open Database

Information card for entry 4334911

Preview

Coordinates	4334911.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H27 Br2 Mn N5 O2
Calculated formula	C30 H27 Br2 Mn N5 O2
SMILES	[Mn]1234([n]5ccccc5C(c5cccc(c6cccc[n]26)[n]15)(c1cccc(c2cccc[n]32)[n]41)O)Br.C1CCCO1.[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	8.0542 ± 0.0003 Å
b	12.885 ± 0.0004 Å
c	14.2675 ± 0.0006 Å
α	103.688 ± 0.003°
β	96.198 ± 0.003°
γ	94.806 ± 0.003°
Cell volume	1421.01 ± 0.09 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	0.0562
Residual factor for significantly intense reflections	0.0417
Weighted residual factors for significantly intense reflections	0.1001
Weighted residual factors for all reflections included in the refinement	0.1083
Goodness-of-fit parameter for all reflections included in the refinement	1.037
Diffraction radiation wavelength	0.7107 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.	4334911.cif
100796	2014-02-07	cif/ Adding structures of 4334911 via cif-deposit CGI script.	4334911.cif