Information card for entry 2017975

Structure parameters

• Chemical name: (6-Oxido-2-oxo-1,2-dihydropyrimidine-5-carboxylato- κ^2^<i>O</i>^5^,<i>O</i>^6^)bis[2-(2-pyridyl)-1<i>H</i>-benzimidazole- κ^2^<i>N</i>^2^,<i>N</i>^3^)manganese(II) monohydrate
• Formula: C29 H22 Mn N8 O5
• Calculated formula: C29 H22 Mn N8 O5
• SMILES: [Mn]123([n]4ccccc4c4[n]1c1c([nH]4)cccc1)([n]1ccccc1c1[n]2c2c([nH]1)cccc2)OC(=O)c1c([nH]c(=O)nc1)O3.O
• Title of publication: (6-Oxido-2-oxo-1,2-dihydropyrimidine-5-carboxylato-κ^2^<i>O</i>^5^,<i>O</i>^6^)bis[2-(2-pyridyl)-1<i>H</i>-benzimidazole-κ^2^<i>N</i>^2^,<i>N</i>^3^]manganese(II) monohydrate
• Authors of publication: Ma, Cheng-Bing; Chen, Hui; Hu, Ming-Qiang; Chen, Chang-Neng
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 2
• Pages of publication: m59 - m61
• a: 10.915 ± 0.006 Å
• b: 15.42 ± 0.01 Å
• c: 17.972 ± 0.012 Å
• α: 90°
• β: 115.945 ± 0.002°
• γ: 90°
• Cell volume: 2720 ± 3 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0907
• Residual factor for significantly intense reflections: 0.0654
• Weighted residual factors for significantly intense reflections: 0.1623
• Weighted residual factors for all reflections included in the refinement: 0.1822
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes