Information card for entry 2201615

Structure parameters

• Common name: bis(di-2-pyridylmethanediol-N,N')iron(III) nitrate dihydrate
• Chemical name: bis(bis(2-Pyridyl)(hydroxy)methanolato-O,N,N')-iron(III) nitrate dihydrate
• Formula: C22 H22 Fe N5 O9
• Calculated formula: C22 H22 Fe N5 O9
• SMILES: c1c2[n]([Fe]345(OC2(O)c2cccc[n]32)[n]2ccccc2C(c2cccc[n]42)(O5)O)ccc1.N(=O)(=O)[O-].O.O
• Title of publication: Bis(di-2-pyridylmethanediol-κ^2^<i>N,N</i>')iron(III) nitrate dihydrate
• Authors of publication: Woltz, James; Westcott, Barry L.; Crundwell, Guy; Zeller, Matthias; Hunter, Allen D.; Sommerer, Shaun O.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 11
• Pages of publication: m609 - m610
• a: 8.7813 ± 0.001 Å
• b: 8.8586 ± 0.001 Å
• c: 16.1136 ± 0.0018 Å
• α: 103.703 ± 0.002°
• β: 105.009 ± 0.002°
• γ: 94.87 ± 0.002°
• Cell volume: 1161.9 ± 0.2 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 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: 0.0486
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.1044
• Weighted residual factors for all reflections included in the refinement: 0.1084
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes