Information card for entry 2213670

Structure parameters

• Chemical name: 2,9-Dimethyl-1,10-phenanthrolinium bis(pyridine-2,6-dicarboxylato-κ^3^O,N,O')ferrate(III) dihydrate
• Formula: C28 H23 Fe N4 O10
• Calculated formula: C28 H23 Fe N4 O10
• SMILES: [Fe]1234([n]5c(C(=O)O1)cccc5C(=O)O2)[n]1c(C(=O)O3)cccc1C(=O)O4.[nH+]1c(C)ccc2ccc3ccc(nc3c12)C.O.O
• Title of publication: 2,9-Dimethyl-1,10-phenanthrolinium bis(pyridine-2,6-dicarboxylato-κ^3^<i>O</i>,<i>N</i>,<i>O</i>')ferrate(III) dihydrate
• Authors of publication: Aghabozorg, Hossein; Sadrkhanlou, Elahe; Soleimannejad, Janet; Adams, Harry
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 6
• Pages of publication: m1760 - m1760
• a: 8.9535 ± 0.0014 Å
• b: 18.607 ± 0.003 Å
• c: 15.674 ± 0.002 Å
• α: 90°
• β: 94.826 ± 0.003°
• γ: 90°
• Cell volume: 2602 ± 0.7 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.14
• Residual factor for significantly intense reflections: 0.0582
• Weighted residual factors for significantly intense reflections: 0.1367
• Weighted residual factors for all reflections included in the refinement: 0.1654
• Goodness-of-fit parameter for all reflections included in the refinement: 0.887
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes