Crystallography Open Database

Information card for entry 4333995

Preview

Coordinates	4333995.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H24 Br Mn N2 O3
Calculated formula	C21 H24 Br Mn N2 O3
SMILES	Br[Mn]1([n]2ccc(cc2c2[n]1ccc(c2)C(C)(C)C)C(C)(C)C)(C#[O])(C#[O])C#[O]
Title of publication	Manganese as a Substitute for Rhenium in CO2 Reduction Catalysts: The Importance of Acids
Authors of publication	Jonathan M. Smieja; Matthew D. Sampson; Kyle A. Grice; Eric E. Benson; Jesse D. Froehlich; Clifford P. Kubiak
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	2484 - 2491
a	13.5528 ± 0.0005 Å
b	17.1546 ± 0.0006 Å
c	19.1899 ± 0.0006 Å
α	90°
β	96.879 ± 0.001°
γ	90°
Cell volume	4429.4 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0617
Residual factor for significantly intense reflections	0.0407
Weighted residual factors for significantly intense reflections	0.1031
Weighted residual factors for all reflections included in the refinement	0.1103
Goodness-of-fit parameter for all reflections included in the refinement	1.079
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
179442 (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 4/33/39.	4333995.cif
99804	2014-02-03	cif/ Adding structures of 4333995 via cif-deposit CGI script.	4333995.cif