Information card for entry 2205205

Structure parameters

• Chemical name: Bis(1,2-di-4-pyridylethene)bis(5-hydroxylisophthalato)zirconium(II) monohydrate
• Formula: C40 H32 N4 O11 Zr
• Calculated formula: C40 H32 N4 O11 Zr
• SMILES: O.[Zr]12([n]3ccc(cc3)/C=C/c3ccncc3)([n]3ccc(cc3)/C=C/c3ccncc3)([O]=C(O1)c1cc(cc(O)c1)C(=O)O)[O]=C(O2)c1cc(cc(O)c1)C(=O)O
• Title of publication: Bis(1,2-di-4-pyridylethene)bis(5-hydroxyisophthalato)zirconium(II) monohydrate
• Authors of publication: Ya-Juan Zhao; Ruo-Wang Liu; Xin-Hua Li
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 3
• Pages of publication: m535 - m537
• a: 34.037 ± 0.003 Å
• b: 8.3818 ± 0.0007 Å
• c: 13.0137 ± 0.0011 Å
• α: 90°
• β: 103.502 ± 0.001°
• γ: 90°
• Cell volume: 3610.1 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 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: 0.0719
• Residual factor for significantly intense reflections: 0.064
• Weighted residual factors for significantly intense reflections: 0.1843
• Weighted residual factors for all reflections included in the refinement: 0.194
• Goodness-of-fit parameter for all reflections included in the refinement: 1.124
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes