Information card for entry 2231151

Structure parameters

• Chemical name: Tetraaquabis[4-(4<i>H</i>-1,2,4-triazol-4-yl)benzoato- κ<i>N</i>^1^]manganese(II) decahydrate
• Formula: C18 H40 Mn N6 O18
• Calculated formula: C18 H40 Mn N6 O18
• SMILES: [O-]C(=O)c1ccc(cc1)n1cn[n](c1)[Mn]([n]1ncn(c1)c1ccc(cc1)C(=O)[O-])([OH2])([OH2])([OH2])[OH2].O.O.O.O.O.O.O.O.O.O
• Title of publication: Tetraaquabis[4-(4<i>H</i>-1,2,4-triazol-4-yl)benzoato-κ<i>N</i>^1^]manganese(II) decahydrate
• Authors of publication: Piao, Ying-Ai; Xuan, Zhen-Yu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 8
• Pages of publication: m1072
• a: 25.9966 ± 0.0013 Å
• b: 7.9393 ± 0.0004 Å
• c: 16.8495 ± 0.0009 Å
• α: 90°
• β: 112.214 ± 0.001°
• γ: 90°
• Cell volume: 3219.5 ± 0.3 ų
• Cell temperature: 76 ± 2 K
• Ambient diffraction temperature: 76 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0342
• Residual factor for significantly intense reflections: 0.0285
• Weighted residual factors for significantly intense reflections: 0.0695
• Weighted residual factors for all reflections included in the refinement: 0.0728
• Goodness-of-fit parameter for all reflections included in the refinement: 0.988
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes