Information card for entry 7106426

Structure parameters

• Common name: [Mn(pytren-4Q)](ClO4)2(H2O)
• Formula: C23 H32 Cl2 Mn N6 O9
• Calculated formula: C23 H32 Cl2 Mn N6 O9
• SMILES: [Mn]1234([OH2])[n]5c6C[NH]3CC[N]2(CC[NH]1Cc5ccc6)CC[NH]4Cc1ccnc2ccccc12.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
• Title of publication: Manganese(II) complexes of scorpiand-like azamacrocycles as MnSOD mimics
• Authors of publication: Garcia-Espana, Enrique; Clares, Ma Paz; Blasco, Salvador; Inclan, Mario; Verdejo, Begona; del Castillo, Lucas; Soriano, Conxa; Domenech, Antonio; Latorre, Julio
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 5988
• a: 8.7809 ± 0.0004 Å
• b: 15.2321 ± 0.0006 Å
• c: 10.2323 ± 0.0005 Å
• α: 90°
• β: 94.03 ± 0.005°
• γ: 90°
• Cell volume: 1365.2 ± 0.11 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1278
• Residual factor for significantly intense reflections: 0.0746
• Weighted residual factors for significantly intense reflections: 0.1488
• Weighted residual factors for all reflections included in the refinement: 0.1806
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No