Information card for entry 2018650

Structure parameters

• Chemical name: Tris(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')iron(II) bis(2,4,5-tricarboxybenzoate) monohydrate
• Formula: C56 H36 Fe N6 O17
• Calculated formula: C56 H36 Fe N6 O17
• SMILES: c12ccc3ccc[n]4c3c1[n]([Fe]134([n]4cccc5ccc6ccc[n]3c6c45)[n]3cccc4ccc5ccc[n]1c5c34)ccc2.OC(=O)c1cc(c(cc1C(=O)[O-])C(=O)O)C(=O)O.O.OC(=O)c1cc(c(cc1C(=O)[O-])C(=O)O)C(=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: 24.151 ± 0.005 Å
• b: 14.088 ± 0.003 Å
• c: 15.651 ± 0.003 Å
• α: 90°
• β: 116.54 ± 0.03°
• γ: 90°
• Cell volume: 4764 ± 2 ų
• Cell temperature: 223.15 K
• Ambient diffraction temperature: 223.15 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0644
• Residual factor for significantly intense reflections: 0.0517
• Weighted residual factors for significantly intense reflections: 0.1042
• Weighted residual factors for all reflections included in the refinement: 0.1106
• Goodness-of-fit parameter for all reflections included in the refinement: 1.113
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes