Information card for entry 2220424

Structure parameters

• Chemical name: <i>catena</i>-Poly[bis[(1,10-phenanthroline)iron(II)]-bis(μ-5-carboxybenzene- 1,3-dicarboxylato)]
• Formula: C21 H14 Fe N2 O7
• Calculated formula: C21 H14 Fe N2 O7
• SMILES: [Fe]123([n]4cccc5ccc6ccc[n]1c6c45)([O](C(=O)c1cc(cc(c1)C(=O)O[Fe]14([n]5cccc6ccc7ccc[n]1c7c56)([O](C(=O)c1cc(cc(c1)C(=O)O3)C(=O)O)[Fe]1([n]3cccc5ccc6ccc[n]1c6c35)([O]4C(=O)c1cc(cc(c1)C(=O)[O-])C(=O)O)[OH2])[OH2])C(=O)O)[Fe]1([n]3cccc4ccc5ccc[n]1c5c34)([O]2C(=O)c1cc(cc(c1)C(=O)[O-])C(=O)O)[OH2])[OH2]
• Title of publication: <i>catena</i>-Poly[bis[(1,10-phenanthroline)iron(II)]-bis(μ-5-carboxybenzene-1,3-dicarboxylato)]
• Authors of publication: Cheng, Lin; Zhang, Ya-Wen; Sun, Yan-Yan; Wang, Jian-Quan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 1
• Pages of publication: m14
• a: 9.5925 ± 0.0015 Å
• b: 10.8971 ± 0.0016 Å
• c: 11.1998 ± 0.0017 Å
• α: 96.221 ± 0.003°
• β: 111.32 ± 0.002°
• γ: 111.736 ± 0.002°
• Cell volume: 972.3 ± 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: 0.0504
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.092
• Weighted residual factors for all reflections included in the refinement: 0.0962
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes