Crystallography Open Database

Information card for entry 4348800

Preview

Coordinates	4348800.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H12 Br Mn N4 O3
Calculated formula	C16 H12 Br Mn N4 O3
SMILES	[Mn]1(Br)([n]2c(N3C=1N(c1ccccc31)CC)nccc2)(C#[O])(C#[O])C#[O]
Title of publication	Mn-NHC Electrocatalysts: Increasing π Acidity Lowers the Reduction Potential and Increases the Turnover Frequency for CO<sub>2</sub> Reduction.
Authors of publication	Stanton, 3rd, Charles J; Vandezande, Jonathon E.; Majetich, George F.; Schaefer, 3rd, Henry F; Agarwal, Jay
Journal of publication	Inorganic chemistry
Year of publication	2016
Journal volume	55
Journal issue	19
Pages of publication	9509 - 9512
a	11.7223 ± 0.0004 Å
b	9.3695 ± 0.0003 Å
c	15.8283 ± 0.0006 Å
α	90°
β	104.398 ± 0.001°
γ	90°
Cell volume	1683.85 ± 0.1 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	0.0249
Residual factor for significantly intense reflections	0.0215
Weighted residual factors for significantly intense reflections	0.0573
Weighted residual factors for all reflections included in the refinement	0.0585
Goodness-of-fit parameter for all reflections included in the refinement	1.065
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
233362 (current)	2019-11-23	cif/ Adding structures of 4348800 via cif-deposit CGI script.	4348800.cif