Information card for entry 2200654

Structure parameters

• Chemical name: Aqua(N,N'-disalicylideneethylenediamino-N,N'O,O')(4,5-imidazoledicarboxylato- O)manganese(III) monohydrate
• Formula: C21 H21 Mn N4 O8
• Calculated formula: C21 H21 Mn N4 O8
• SMILES: [Mn]123([OH2])(Oc4ccccc4C=[N]2CC[N]3=Cc2ccccc2O1)OC(=O)c1[nH]cnc1C(=O)O.O
• Title of publication: Aqua(<i>N,N</i>'-disalicylideneethylenediamino-<i>N,N</i>'<i>,O,O</i>')(4,5-imidazoledicarboxylato-<i>O</i>)manganese(III) monohydrate
• Authors of publication: Huang, Deguang; Zhang, Xiaofeng; Zhu, Hongping; Chen, Changneng; Liu, Qiutian
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 10
• Pages of publication: m441 - m443
• a: 7.009 Å
• b: 19.8634 ± 0.0004 Å
• c: 16.2811 ± 0.0003 Å
• α: 90°
• β: 101.422 ± 0.001°
• γ: 90°
• Cell volume: 2221.81 ± 0.06 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0524
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for all reflections included in the refinement: 0.1304
• Goodness-of-fit parameter for all reflections included in the refinement: 0.967
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes