Crystallography Open Database

Information card for entry 1570277

Preview

Coordinates	1570277.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C51 H50 Cl6 Mn3 N15 O31
Calculated formula	C51 H50 Cl6 Mn3 N15 O31
SMILES	[Mn]12([n]3ccccc3c3[n]1c(ccc3)C(=O)c1[n]2ccn1C)([N]#CC)([OH2])[OH2].[Mn]12([n]3ccccc3c3[n]1c(ccc3)C(=O)c1[n]2ccn1C)([N]#CC)([OH2])OCl(=O)(=O)=O.[Mn]12([n]3ccccc3c3[n]1c(ccc3)C(=O)c1[n]2ccn1C)([N]#CC)([OH2])OCl(=O)(=O)=O.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
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	11.82 ± 0.001 Å
b	12.7584 ± 0.0011 Å
c	13.3067 ± 0.0013 Å
α	109.691 ± 0.006°
β	107.464 ± 0.005°
γ	99.058 ± 0.005°
Cell volume	1726 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0826
Residual factor for significantly intense reflections	0.0693
Weighted residual factors for significantly intense reflections	0.1653
Weighted residual factors for all reflections included in the refinement	0.1757
Goodness-of-fit parameter for all reflections included in the refinement	1.034
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
287461 (current)	2023-11-07	cif/ Adding structures of 1570277 via cif-deposit CGI script.	1570277.cif