Crystallography Open Database

Information card for entry 1570275

Preview

Coordinates	1570275.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H18 F6 Mn N6 O7 S2
Calculated formula	C21 H18 F6 Mn N6 O7 S2
SMILES	[Mn]123([n]4c(cccc4c4[n]1cccc4)C(c1[n]2ccn1C)(c1[n]3ccn1C)O)(OS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F
Title of publication	Synthesis and Characterization of Bipyridyl-(Imidazole)<sub>n</sub> Mn(II) Compounds and Their Evaluation as Potential Precatalysts for Water Oxidation.
Authors of publication	Mu, Ge; Gaynor, Ryan B.; McIntyre, Baylee N.; Donnadieu, Bruno; Creutz, Sidney E.
Journal of publication	Molecules (Basel, Switzerland)
Year of publication	2023
Journal volume	28
Journal issue	20
Pages of publication	7221
a	15.1833 ± 0.0006 Å
b	13.4972 ± 0.0004 Å
c	24.4882 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	5018.4 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.1078
Residual factor for significantly intense reflections	0.0816
Weighted residual factors for significantly intense reflections	0.1761
Weighted residual factors for all reflections included in the refinement	0.1905
Goodness-of-fit parameter for all reflections included in the refinement	1.177
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
287459 (current)	2023-11-07	cif/ Adding structures of 1570275 via cif-deposit CGI script.	1570275.cif