Information card for entry 4331641

Structure parameters

• Formula: C18 H16 N2 O4
• Calculated formula: C18 H16 N2 O4
• SMILES: O=C(c1nc(cc(c1)c1cc(nc(c1)C(=O)C)C(=O)C)C(=O)C)C
• Title of publication: Dinuclear Seven-Coordinate Mn(II) Complexes: Effect of Manganese(II)-Hydroxo Species on Water Exchange and Superoxide Dismutase Activity
• Authors of publication: Dominik Lieb; Felix C. Friedel; Mirza Yawer; Achim Zahl; Marat M. Khusniyarov; Frank W. Heinemann; Ivana Ivanović-Burmazović
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 222 - 236
• a: 3.8912 ± 0.0004 Å
• b: 12.3171 ± 0.0013 Å
• c: 32.947 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1579.1 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0652
• Residual factor for significantly intense reflections: 0.0563
• Weighted residual factors for significantly intense reflections: 0.1436
• Weighted residual factors for all reflections included in the refinement: 0.1475
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No