Information card for entry 2211099

Structure parameters

• Chemical name: Tetraaqua-bis[1-(carboxymethyl)-1,3-benzimidazol-3-ium-3-acetato-κ<i>O</i>]\ manganese(II) dihydrate
• Formula: C22 H30 Mn N4 O14
• Calculated formula: C22 H30 Mn N4 O14
• SMILES: c12ccccc1[n+](cn2CC(=O)O[Mn]([OH2])([OH2])(OC(=O)Cn1c2ccccc2[n+](c1)CC(=O)[O-])([OH2])[OH2])CC(=O)[O-].O.O
• Title of publication: Tetraaquabis[1-(carboxylatomethyl)-1,3-benzimidazol-3-ium-3-acetato-κ<i>O</i>]manganese(II) dihydrate
• Authors of publication: Ling Huang; Ding-Ben Chen
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 11
• Pages of publication: m2872 - m2874
• a: 5.4729 ± 0.0006 Å
• b: 11.7401 ± 0.0014 Å
• c: 20.922 ± 0.003 Å
• α: 90°
• β: 95.368 ± 0.001°
• γ: 90°
• Cell volume: 1338.4 ± 0.3 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 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: 0.0294
• Residual factor for significantly intense reflections: 0.0265
• Weighted residual factors for significantly intense reflections: 0.0714
• Weighted residual factors for all reflections included in the refinement: 0.0735
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes