Information card for entry 2018651

Structure parameters

• Chemical name: tris(2,2'-bipyridine-κ^2^<i>N</i>,<i>N</i>')iron(II) 2,5-dicarboxybenzene-1,4-dicarboxylate–benzene-1,2,4,5-tetracarboxylic acid–water (1/1/2)
• Formula: C50 H38 Fe N6 O18
• Calculated formula: C50 H38 Fe N6 O18
• SMILES: [Fe]123([n]4ccccc4c4[n]1cccc4)([n]1ccccc1c1[n]2cccc1)[n]1ccccc1c1[n]3cccc1.O=C(O)c1c(C(=O)[O-])cc(C(=O)O)c(C(=O)[O-])c1.OC(=O)c1c(C(=O)O)cc(C(=O)O)c(C(=O)O)c1.O.O
• Title of publication: Tris(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')iron(II) bis(2,4,5-tricarboxybenzoate) monohydrate and tris(2,2'-bipyridine-κ^2^<i>N</i>,<i>N</i>')iron(II) 2,5-dicarboxybenzene-1,4-dicarboxylate–benzene-1,2,4,5-tetracarboxylic acid–water (1/1/2)
• Authors of publication: Zhong, Kai-Long
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 9
• Pages of publication: m259 - m264
• a: 13.767 ± 0.003 Å
• b: 13.911 ± 0.003 Å
• c: 24.202 ± 0.005 Å
• α: 90°
• β: 102.68 ± 0.03°
• γ: 90°
• Cell volume: 4521.9 ± 1.8 ų
• Cell temperature: 223.15 K
• Ambient diffraction temperature: 223.15 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: 0.1213
• Residual factor for significantly intense reflections: 0.0932
• Weighted residual factors for significantly intense reflections: 0.1478
• Weighted residual factors for all reflections included in the refinement: 0.1598
• Goodness-of-fit parameter for all reflections included in the refinement: 1.226
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No