Information card for entry 2219165

Structure parameters

• Chemical name: Aqua{2,2-[ethane-1,2-diylbis(nitrilomethylidyne)]diphenolato}(3- nitrobenzoato)manganese(III)
• Formula: C23 H20 Mn N3 O7
• Calculated formula: C23 H20 Mn N3 O7
• SMILES: [Mn]123(Oc4ccccc4C=[N]2CC[N]3=Cc2ccccc2O1)(OC(=O)c1cccc(N(=O)=O)c1)[OH2]
• Title of publication: Aqua{2,2-[ethane-1,2-diylbis(nitrilomethylidyne)]diphenolato}(3-nitrobenzoato)manganese(III)
• Authors of publication: Thampidas, V. S; Radhakrishnan, T.; Pike, Robert D.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 8
• Pages of publication: m990 - m991
• a: 6.7297 ± 0.0001 Å
• b: 10.5793 ± 0.0002 Å
• c: 29.228 ± 0.005 Å
• α: 90°
• β: 95.188 ± 0.001°
• γ: 90°
• Cell volume: 2072.4 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0366
• Residual factor for significantly intense reflections: 0.0347
• Weighted residual factors for significantly intense reflections: 0.0909
• Weighted residual factors for all reflections included in the refinement: 0.0922
• Goodness-of-fit parameter for all reflections included in the refinement: 1.114
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes