Information card for entry 2222998

Structure parameters

• Chemical name: Aqua{6,6'-dimethoxy-2,2'-[ethane-1,2- diylbis(nitrilomethylidyne)]diphenolato}(4-hydroxybenzoato)manganese(III)
• Formula: C25 H25 Mn N2 O8
• Calculated formula: C25 H25 Mn N2 O8
• SMILES: [Mn]123(Oc4c(OC)cccc4C=[N]2CC[N]3=Cc2cccc(OC)c2O1)([OH2])OC(=O)c1ccc(O)cc1
• Title of publication: Aqua{6,6'-dimethoxy-2,2'-[ethane-1,2-diylbis(nitrilomethylidyne)]diphenolato}(4-hydroxybenzoato)manganese(III)
• Authors of publication: Reshma, R.; Soumya, P. V.; Simi, S. M.; Thampidas, V. S.; Pike, Robert D.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 9
• Pages of publication: m1110 - m1111
• a: 8.5988 ± 0.0003 Å
• b: 13.5524 ± 0.0005 Å
• c: 21.1335 ± 0.0008 Å
• α: 90°
• β: 93.28 ± 0.002°
• γ: 90°
• Cell volume: 2458.74 ± 0.16 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0348
• Residual factor for significantly intense reflections: 0.029
• Weighted residual factors for significantly intense reflections: 0.0784
• Weighted residual factors for all reflections included in the refinement: 0.0815
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes