Information card for entry 2236885

Structure parameters

• Chemical name: μ-2,5-Dihydroxyterephthalato-bis[triaqua(1,10-phenanthroline)zinc] dihydroxyterephthalate
• Formula: C40 H36 N4 O18 Zn2
• Calculated formula: C40 H36 N4 O18 Zn2
• SMILES: c1[n]2c3c(cc1)ccc1ccc[n](c31)[Zn]2(OC(=O)c1cc(O)c(C(=O)O[Zn]2([n]3cccc4ccc5ccc[n]2c5c34)([OH2])([OH2])[OH2])cc1O)([OH2])([OH2])[OH2].O=C([O-])c1cc(O)c(C(=O)[O-])cc1O
• Title of publication: μ-2,5-Dihydroxyterephthalato-bis[triaqua(1,10-phenanthroline)zinc] dihydroxyterephthalate
• Authors of publication: Liu, Hong; Liu, Bo; Zhang, Ai-Ping; Li, Chuan-Bi
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 12
• Pages of publication: m1503 - m1504
• a: 8.765 ± 0.005 Å
• b: 10.697 ± 0.005 Å
• c: 11.062 ± 0.005 Å
• α: 106.994 ± 0.005°
• β: 92.226 ± 0.005°
• γ: 90.977 ± 0.005°
• Cell volume: 990.7 ± 0.9 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: 0.0469
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.0806
• Weighted residual factors for all reflections included in the refinement: 0.0861
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes