Information card for entry 2214063

Structure parameters

• Chemical name: Tetraaquabis(4,4'-bipyridine)iron(II) pyridine-2,6-dicarboxylate tetrahydrate
• Formula: C27 H35 Fe N5 O12
• Calculated formula: C27 H35 Fe N5 O12
• SMILES: [Fe]([n]1ccc(cc1)c1ccncc1)([n]1ccc(cc1)c1ccncc1)([OH2])([OH2])([OH2])[OH2].C(=O)(c1cccc(C(=O)[O-])n1)[O-].O.O.O.O
• Title of publication: Tetraaquabis(4,4'-bipyridine)iron(II) pyridine-2,6-dicarboxylate tetrahydrate
• Authors of publication: Gao, Yu-Xiang; Wang, Li-Bin; Niu, Yan-Ling
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 7
• Pages of publication: m1845 - m1846
• a: 18.201 ± 0.001 Å
• b: 6.9 ± 0.001 Å
• c: 25.01 ± 0.001 Å
• α: 90°
• β: 99.4 ± 0.03°
• γ: 90°
• Cell volume: 3098.8 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0414
• Residual factor for significantly intense reflections: 0.0367
• Weighted residual factors for significantly intense reflections: 0.1003
• Weighted residual factors for all reflections included in the refinement: 0.1052
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes