Information card for entry 2229398

Structure parameters

• Chemical name: Bis(3-carboxy-5-nitrobenzoato)bis[2-(pyridin-4-yl)-1<i>H</i>-\ imidazo[4,5-<i>f</i>][1,10]phenanthroline]manganese(II)
• Formula: C52 H30 Mn N12 O12
• Calculated formula: C52 H30 Mn N12 O12
• SMILES: c1ccc2c3c4c(ccc[n]4[Mn]4([n]13)([n]1cccc3c1c1c(ccc[n]41)c1c3nc(c3ccncc3)[nH]1)(OC(=O)c1cc(cc(c1)C(=O)O)N(=O)=O)OC(=O)c1cc(cc(c1)C(=O)O)N(=O)=O)c1c2nc(c2ccncc2)[nH]1
• Title of publication: Bis(3-carboxy-5-nitrobenzoato)bis[2-(pyridin-4-yl)-1<i>H</i>-imidazo[4,5-<i>f</i>][1,10]phenanthroline]manganese(II)
• Authors of publication: Xu, Hong-Bin; Ma, Shuai; He, Yu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 3
• Pages of publication: m326
• a: 21.791 ± 0.003 Å
• b: 8.2215 ± 0.0012 Å
• c: 27.27 ± 0.004 Å
• α: 90°
• β: 111.767 ± 0.003°
• γ: 90°
• Cell volume: 4537.2 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/n 1
• Hall space group symbol: -P 2yac
• Residual factor for all reflections: 0.1746
• Residual factor for significantly intense reflections: 0.0648
• Weighted residual factors for significantly intense reflections: 0.095
• Weighted residual factors for all reflections included in the refinement: 0.1258
• Goodness-of-fit parameter for all reflections included in the refinement: 0.95
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes