Information card for entry 2239031

Structure parameters

• Chemical name: <i>cis</i>-Triaqua[1,1'-(propane-1,3-diyl)bis(pyridin-1-ium-4-carboxylato)-κ<i>O</i>]bis(thiocyanato-κ<i>N</i>)manganese(II) dihydrate
• Formula: C17 H24 Mn N4 O9 S2
• Calculated formula: C17 H24 Mn N4 O9 S2
• SMILES: c1(cc[n+](cc1)CCC[n+]1ccc(cc1)C(=O)O[Mn](N=C=S)(N=C=S)([OH2])([OH2])[OH2])C(=O)[O-].O.O
• Title of publication: <i>cis</i>-Triaqua[1,1'-(propane-1,3-diyl)bis(pyridin-1-ium-4-carboxylato)-κ<i>O</i>]bis(thiocyanato-κ<i>N</i>)manganese(II) dihydrate
• Authors of publication: Tan, Qing-Hua; Wang, Yan-Qin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 2
• Pages of publication: m42
• a: 17.056 ± 0.002 Å
• b: 11.7514 ± 0.0016 Å
• c: 11.8962 ± 0.0016 Å
• α: 90°
• β: 92.984 ± 0.002°
• γ: 90°
• Cell volume: 2381.1 ± 0.5 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 6
• 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: 0.0845
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for significantly intense reflections: 0.0875
• Weighted residual factors for all reflections included in the refinement: 0.1041
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes