Information card for entry 2234959

Structure parameters

• Chemical name: Diaquabis(2,2'-bi-1<i>H</i>-imidazole)manganese(II) benzene-1,4-dicarboxylate
• Formula: C20 H20 Mn N8 O6
• Calculated formula: C20 H20 Mn N8 O6
• SMILES: c1c[nH]c2c3[n](cc[nH]3)[Mn]3([n]12)([OH2])([n]1cc[nH]c1c1[n]3cc[nH]1)[OH2].C(=O)(c1ccc(C(=O)[O-])cc1)[O-]
• Title of publication: Diaquabis(2,2'-bi-1<i>H</i>-imidazole)manganese(II) benzene-1,4-dicarboxylate
• Authors of publication: Yang, Lining; Zhi, Yanxiang; Hei, Jiahui; Miao, Yanqing
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 6
• Pages of publication: m829
• a: 8.2666 ± 0.001 Å
• b: 10.9027 ± 0.0013 Å
• c: 12.6734 ± 0.0016 Å
• α: 90°
• β: 93.986 ± 0.002°
• γ: 90°
• Cell volume: 1139.5 ± 0.2 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: 0.034
• Residual factor for significantly intense reflections: 0.0271
• Weighted residual factors for significantly intense reflections: 0.0721
• Weighted residual factors for all reflections included in the refinement: 0.0748
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes