Information card for entry 2015914

Structure parameters

• Chemical name: bis(4,4'-bipyridinium) diaquadioxalatoferrate(II) bis(hydrogen oxalate)
• Formula: C28 H26 Fe N4 O18
• Calculated formula: C28 H26 Fe N4 O18
• SMILES: c1cc(cc[nH+]1)c1cc[nH+]cc1.O=C([O-])C(=O)O.O=C1C(=O)O[Fe]2(OC(=O)C(=O)O2)([OH2])([OH2])O1.c1cc(c2cc[nH+]cc2)cc[nH+]1.[O-]C(=O)C(=O)O
• Title of publication: Hydrogen bonding and π–π stacking in the three-dimensional supramolecular complex bis(4,4'-bipyridinium) diaquadioxalatoferrate(II) bis(hydrogen oxalate)
• Authors of publication: Xin Yang; Jiang Li; Xin-Hua Zhao; Hai-Wen Wang; Yong-Kui Shan
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 4
• Pages of publication: m171 - m173
• a: 7.0927 ± 0.0014 Å
• b: 10.092 ± 0.002 Å
• c: 10.633 ± 0.002 Å
• α: 101.76 ± 0.03°
• β: 96.29 ± 0.03°
• γ: 98.09 ± 0.03°
• Cell volume: 730.2 ± 0.3 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: 0.0767
• Residual factor for significantly intense reflections: 0.0527
• Weighted residual factors for significantly intense reflections: 0.1112
• Weighted residual factors for all reflections included in the refinement: 0.1228
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No