Information card for entry 2224537

Structure parameters

• Chemical name: Diaquabis{[1-hydroxy-2-(1<i>H</i>-imidazol-3-ium-1-yl)ethane-1,1- diyl]bis(hydrogen phosphonato)}manganese(II)
• Formula: C10 H22 Mn N4 O16 P4
• Calculated formula: C10 H22 Mn N4 O16 P4
• SMILES: c1n(cc[nH+]1)CC1(O)P(=O)(O)O[Mn]2(OP1(=O)O)(OP(=O)(C(Cn1c[nH+]cc1)(O)P(=O)(O2)O)O)([OH2])[OH2]
• Title of publication: Diaquabis{[1-hydroxy-2-(1<i>H</i>-imidazol-3-ium-1-yl)ethane-1,1-diyl]bis(hydrogen phosphonato)}manganese(II)
• Authors of publication: Zhang, Zai-Chao; Li, Rong-Qing; Zhang, Yu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 12
• Pages of publication: m1701 - m1702
• a: 7.4408 ± 0.0017 Å
• b: 8.566 ± 0.002 Å
• c: 9.68 ± 0.002 Å
• α: 105.366 ± 0.004°
• β: 110.865 ± 0.004°
• γ: 97.461 ± 0.004°
• Cell volume: 538.4 ± 0.2 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0625
• Residual factor for significantly intense reflections: 0.0517
• Weighted residual factors for significantly intense reflections: 0.1278
• Weighted residual factors for all reflections included in the refinement: 0.1345
• Goodness-of-fit parameter for all reflections included in the refinement: 0.994
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes