Information card for entry 2217918

Structure parameters

• Chemical name: Poly[[(μ~4~-5-Aminoisophthalato)aquairon(II)] dihydrate]
• Formula: C8 H11 Fe N O7
• Calculated formula: C8 H11 Fe N O7
• SMILES: [Fe]([OH2]).Nc1cc(cc(C(=O)[O-])c1)C(=O)[O-].O.O
• Title of publication: Poly[[(μ~4~-5-aminoisophthalato)aquairon(II)] dihydrate]
• Authors of publication: Song, Wen-Dong; Yan, Jian-Bin; Ji, Li-Li; Wang, Hao
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 4
• Pages of publication: m549
• a: 7.7418 ± 0.0002 Å
• b: 8.5972 ± 0.0002 Å
• c: 8.6938 ± 0.0002 Å
• α: 85.56 ± 0.001°
• β: 76.058 ± 0.001°
• γ: 66.61 ± 0.001°
• Cell volume: 515.34 ± 0.02 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0315
• Residual factor for significantly intense reflections: 0.0303
• Weighted residual factors for significantly intense reflections: 0.0885
• Weighted residual factors for all reflections included in the refinement: 0.0898
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes