Information card for entry 4307306

Structure parameters

• Formula: C16.78 H32.56 Cl2 Mn N5 O2
• Calculated formula: C16.778 H32.112 Cl2 Mn N5 O2.001
• Title of publication: Water Exchange on Seven-Coordinate Mn(II) Complexes with Macrocyclic Pentadentate Ligands: Insight in the Mechanism of Mn(II) SOD Mimetics
• Authors of publication: Anne Dees; Achim Zahl; Ralph Puchta; Nico J. R. van Eikema Hommes; Frank W. Heinemann; Ivana Ivanović-Burmazović
• Journal of publication: Inorganic Chemistry
• Year of publication: 2007
• Journal volume: 46
• Pages of publication: 2459 - 2470
• a: 10.7054 ± 0.0003 Å
• b: 11.0467 ± 0.0006 Å
• c: 11.5675 ± 0.0008 Å
• α: 62.296 ± 0.005°
• β: 78.953 ± 0.004°
• γ: 67.855 ± 0.003°
• Cell volume: 1121.58 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0579
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for significantly intense reflections: 0.0763
• Weighted residual factors for all reflections included in the refinement: 0.083
• 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: Yes
• Has Fobs: No