Information card for entry 2219265

Structure parameters

• Chemical name: Tetraaqua(1,10-phenanthroline)zinc(II) 3,6-dicarboxybicyclo[2.2.2]oct-7-ene-2,5-dicarboxylate
• Formula: C24 H26 N2 O12 Zn
• Calculated formula: C24 H26 N2 O12 Zn
• SMILES: c1ccc2ccc3ccc[n]4c3c2[n]1[Zn]4([OH2])([OH2])([OH2])[OH2].C(=O)([C@H]1[C@@H](C(=O)[O-])[C@H]2C=C[C@@H]1[C@H](C(=O)[O-])[C@@H]2C(=O)O)O
• Title of publication: Tetraaqua(1,10-phenanthroline)zinc(II) 3,6-dicarboxybicyclo[2.2.2]oct-7-ene-2,5-dicarboxylate
• Authors of publication: Yu, Chun-Hui
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 9
• Pages of publication: m1158
• a: 7.455 ± 0.0002 Å
• b: 13.5991 ± 0.0004 Å
• c: 22.9833 ± 0.0007 Å
• α: 90°
• β: 91.555 ± 0.001°
• γ: 90°
• Cell volume: 2329.22 ± 0.12 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0681
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.1129
• Weighted residual factors for all reflections included in the refinement: 0.1221
• Goodness-of-fit parameter for all reflections included in the refinement: 0.957
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes