Crystallography Open Database

Information card for entry 4121580

Preview

Coordinates	4121580.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H32 Br Mn N2 O3.5
Calculated formula	C31 H28 Br Mn N2 O3
SMILES	Br[Mn]1([n]2c(cccc2c2[n]1c(ccc2)c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)(C#[O])(C#[O])C#[O]
Title of publication	Manganese catalysts with bulky bipyridine ligands for the electrocatalytic reduction of carbon dioxide: eliminating dimerization and altering catalysis.
Authors of publication	Sampson, Matthew D.; Nguyen, An D.; Grice, Kyle A.; Moore, Curtis E.; Rheingold, Arnold L.; Kubiak, Clifford P.
Journal of publication	Journal of the American Chemical Society
Year of publication	2014
Journal volume	136
Journal issue	14
Pages of publication	5460 - 5471
a	35.078 ± 0.005 Å
b	8.2392 ± 0.0011 Å
c	22.64 ± 0.003 Å
α	90°
β	115.873 ± 0.009°
γ	90°
Cell volume	5887.4 ± 1.5 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0591
Residual factor for significantly intense reflections	0.0363
Weighted residual factors for significantly intense reflections	0.0855
Weighted residual factors for all reflections included in the refinement	0.0945
Goodness-of-fit parameter for all reflections included in the refinement	1.021
Diffraction radiation probe	x-ray
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4121580.cif
110346	2014-04-18	cif/ Updating files of 4121580 Original log message: Adding full bibliography for 4121580.cif.	4121580.cif
108585	2014-04-02	cif/ Adding structures of 4121580 via cif-deposit CGI script.	4121580.cif