Information card for entry 2016218

Structure parameters

• Chemical name: Aqua(dipicolinato-κ^3^<i>O</i>,<i>N</i>,<i>O</i>')(1H-imidazole- κN^3^)(1,10-phenanthroline-<i>N</i>,<i>N</i>')manganese(II)
• Formula: C22 H17 Mn N5 O5
• Calculated formula: C22 H17 Mn N5 O5
• SMILES: c1ccc2ccc3ccc[n]4c3c2[n]1[Mn]124([n]3c(cccc3C(=O)O2)C(=O)O1)([n]1c[nH]cc1)[OH2]
• Title of publication: Aqua(dipicolinato-κ^3^<i>O</i>,<i>N</i>,<i>O</i>')(1<i>H</i>-imidazole-κ<i>N</i>^3^)(1,10-phenanthroline-<i>N</i>,<i>N</i>')manganese(II)
• Authors of publication: Ma, Cheng-Bing; Chen, Chang-Neng; Liu, Qiu-Tian
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 10
• Pages of publication: m469 - m472
• a: 12.9514 ± 0.0003 Å
• b: 10.49 ± 0.0002 Å
• c: 15.2681 ± 0.0005 Å
• α: 90°
• β: 97.151 ± 0.001°
• γ: 90°
• Cell volume: 2058.19 ± 0.09 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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 significantly intense reflections: 0.049
• Weighted residual factors for significantly intense reflections: 0.109
• Weighted residual factors for all reflections included in the refinement: 0.1281
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes