Information card for entry 7112393

Structure parameters

• Formula: C18 H28 Cl2 Mn N8 O8
• Calculated formula: C18 H28 Cl2 Mn N8 O8
• SMILES: C1C[N]2(C)Cc3[n](ccn3C)[Mn]3452([N]1(Cc1[n]3ccn1C)Cc1[n]4ccn1C)OCl(=[O]5)(=O)=O.[O-]Cl(=O)(=O)=O
• Title of publication: Electrochemical formation of Mn(III)-peroxo complexes supported by pentadentate amino pyridine and imidazole ligands.
• Authors of publication: El Ghachtouli, Sanae; Ching, H. Y. Vincent; Lassalle-Kaiser, Benedikt; Guillot, Régis; Leto, Domenick F.; Chattopadhyay, Swarup; Jackson, Timothy A.; Dorlet, Pierre; Anxolabéhère-Mallart, Elodie
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2013
• Journal volume: 49
• Journal issue: 50
• Pages of publication: 5696 - 5698
• a: 8.513 ± 0.0004 Å
• b: 21.2953 ± 0.0009 Å
• c: 13.6687 ± 0.0006 Å
• α: 90°
• β: 97.307 ± 0.001°
• γ: 90°
• Cell volume: 2457.83 ± 0.19 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 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: 0.0428
• Residual factor for significantly intense reflections: 0.0316
• Weighted residual factors for significantly intense reflections: 0.0826
• Weighted residual factors for all reflections included in the refinement: 0.0868
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No