Information card for entry 2230459

Structure parameters

• Chemical name: Triaquabis{2-methoxy-6-[(phenyliminiumyl)methyl]phenolate- κ<i>O</i>^1^}manganese(II) dinitrate
• Formula: C28 H32 Mn N4 O13
• Calculated formula: C28 H32 Mn N4 O13
• SMILES: c1cccc(c1)/[NH+]=C/c1c(O[Mn]([OH2])([OH2])(Oc2c(/C=[NH+]/c3ccccc3)cccc2OC)[OH2])c(OC)ccc1.N(=O)(=O)[O-].N(=O)(=O)[O-]
• Title of publication: Triaquabis{2-methoxy-6-[(phenyliminiumyl)methyl]phenolate-κ<i>O</i>^1^}manganese(II) dinitrate
• Authors of publication: Ge, Guo-Di; Shen, Jin-Bei; Zhao, Guo-Liang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 6
• Pages of publication: m813 - m814
• a: 17.4364 ± 0.0003 Å
• b: 10.4199 ± 0.0002 Å
• c: 16.9014 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3070.74 ± 0.1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0702
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.1065
• Weighted residual factors for all reflections included in the refinement: 0.118
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No