Information card for entry 2211252

Structure parameters

• Chemical name: <i>trans</i>-Diaquabis(isoquinoline-1-carboxylato-κN,O)manganese(II) dihydrate
• Formula: C20 H20 Mn N2 O8
• Calculated formula: C20 H20 Mn N2 O8
• SMILES: [n]12c(C(=O)O[Mn]31([OH2])([n]1c(C(=O)O3)c3ccccc3cc1)[OH2])c1ccccc1cc2.O.O
• Title of publication: <i>trans</i>-Diaquabis(isoquinoline-1-carboxylato-κ^2^<i>N</i>,<i>O</i>)manganese(II) dihydrate
• Authors of publication: Yuan, Wen-Bing; Liu, Ming; Wu, Shan-Shan; Wang, Hai-Yang; Zhang, Qi
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 12
• Pages of publication: m3215 - m3216
• a: 12.4828 ± 0.0003 Å
• b: 5.2252 ± 0.0001 Å
• c: 15.2252 ± 0.0004 Å
• α: 90°
• β: 98.057 ± 0.001°
• γ: 90°
• Cell volume: 983.26 ± 0.04 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 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: 0.0231
• Residual factor for significantly intense reflections: 0.0224
• Weighted residual factors for significantly intense reflections: 0.066
• Weighted residual factors for all reflections included in the refinement: 0.0665
• Goodness-of-fit parameter for all reflections included in the refinement: 0.981
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes