Information card for entry 7056520

Structure parameters

• Formula: C18 H20 Cl Mn N2 O5
• Calculated formula: C18 H20 Cl Mn N2 O5
• SMILES: [Mn]123(Cl)(Oc4c(C=[N]2CC[N]3=Cc2c(O1)ccc(OC)c2)cc(OC)cc4)[OH2]
• Title of publication: Three novel mononuclear Mn(III) based magnetic materials with square pyramidal versus octahedral geometries
• Authors of publication: Dolai, Malay; Mondal, Abhishake; Liu, Jun-Liang; Mahammad, Ali
• Journal of publication: New J. Chem.
• Year of publication: 2017
• a: 11.997 ± 0.0003 Å
• b: 13.159 ± 0.0004 Å
• c: 22.969 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3626.08 ± 0.18 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0526
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for significantly intense reflections: 0.1035
• Weighted residual factors for all reflections included in the refinement: 0.1126
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No