Information card for entry 7705431

Structure parameters

• Formula: C30 H47 Br2 Cl2 Mn N6 O10
• Calculated formula: C30 H47 Br2 Cl2 Mn N6 O10
• SMILES: Brc1ccc2O[Mn]345(Oc6ccc(Br)cc6C=[N]4CCC[NH]5CCC[NH+](C)C)[N](=Cc2c1)CCC[NH]3CCCN(C)C.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
• Title of publication: A facile biomimetic catalytic activity through hydrogen atom abstraction by the secondary coordination sphere in manganese(III) complexes.
• Authors of publication: Jana, Narayan Ch; Brandão, Paula; Frontera, Antonio; Panja, Anangamohan
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2020
• Journal volume: 49
• Journal issue: 40
• Pages of publication: 14216 - 14230
• a: 14.3176 ± 0.0012 Å
• b: 15.3238 ± 0.0013 Å
• c: 17.612 ± 0.0014 Å
• α: 89.469 ± 0.003°
• β: 89.675 ± 0.003°
• γ: 79.55 ± 0.003°
• Cell volume: 3799.8 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0547
• Residual factor for significantly intense reflections: 0.0467
• Weighted residual factors for significantly intense reflections: 0.1186
• Weighted residual factors for all reflections included in the refinement: 0.1258
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No