Information card for entry 2212023

Structure parameters

• Chemical name: [2-(3,5-Dibromo-2-oxidobenzylamino)-3-phenylpropionato-κ^3^O,N,O'](1,10- phenanthroline-κ^2^N,N')manganese(II) dihydrate
• Formula: C28 H25 Br2 Mn N3 O5
• Calculated formula: C28 H25 Br2 Mn N3 O5
• SMILES: [Mn]123([NH](C(C(=O)O2)Cc2ccccc2)Cc2c(O3)c(Br)cc(Br)c2)[n]2cccc3c2c2[n]1cccc2cc3.O.O
• Title of publication: [2-(3,5-Dibromo-2-oxidobenzylamino)-3-phenylpropionato-κ^3^<i>O</i>,<i>N</i>,<i>O</i>'](1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')manganese(II) dihydrate
• Authors of publication: Xia, Jin Hong; Feng, Xiao-Zhen; Jin, Li-Xia; Zhang, Shu-Hua; Zheng, Liu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 2
• Pages of publication: m353 - m355
• a: 11.199 ± 0.003 Å
• b: 18.962 ± 0.002 Å
• c: 26.932 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5719.2 ± 1.8 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.1455
• Residual factor for significantly intense reflections: 0.0625
• Weighted residual factors for significantly intense reflections: 0.156
• Weighted residual factors for all reflections included in the refinement: 0.2119
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes