Information card for entry 2234903

Structure parameters

• Chemical name: 9-Aminoacridinium bis(pyridine-2,6-dicarboxylato- κ^3^<i>O</i>^2^,<i>N</i>,<i>O</i>^6^)ferrate(III) tetrahydrate
• Formula: C27 H25 Fe N4 O12
• Calculated formula: C27 H25 Fe N4 O12
• SMILES: [Fe]1234(OC(=O)c5[n]3c(ccc5)C(=O)O1)OC(=O)c1[n]4c(ccc1)C(=O)O2.[nH+]1c2ccccc2c(N)c2ccccc12.O.O.O.O
• Title of publication: 9-Aminoacridinium bis(pyridine-2,6-dicarboxylato-κ^3^<i>O</i>^2^,<i>N</i>,<i>O</i>^6^)ferrate(III) tetrahydrate
• Authors of publication: Mirzaei, Masoud; Eshtiagh-Hosseini, Hossein; Eydizadeh, Ehsan; Yousefi, Zakieh; Molčanov, Krešimir
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 6
• Pages of publication: m761 - m762
• a: 9.613 ± 0.0001 Å
• b: 18.9256 ± 0.0002 Å
• c: 15.9563 ± 0.0002 Å
• α: 90°
• β: 96.037 ± 0.001°
• γ: 90°
• Cell volume: 2886.86 ± 0.06 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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 significantly intense reflections: 0.059
• Weighted residual factors for all reflections included in the refinement: 0.1783
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes