Information card for entry 2215959

Structure parameters

• Chemical name: catena-Poly[[[(pyrazino[2,3-f][1,10]phenanthroline)copper(II)]-μ-4,4'- oxydibenzoato] monohydrate]
• Formula: C28 H18 Cu N4 O6
• Calculated formula: C28 H18 Cu N4 O6
• SMILES: [Cu]1([n]2cccc3c2c2c(ccc[n]12)c1c3nccn1)(OC(=O)c1ccc(cc1)Oc1ccc(cc1)C(=O)[O-])OC(=O)c1ccc(cc1)Oc1ccc(C(=O)O[Cu]2[n]3cccc4c3c3c(ccc[n]23)c2c4nccn2)cc1.O.O
• Title of publication: <i>catena</i>-Poly[[[(pyrazino[2,3-<i>f</i>][1,10]phenanthroline)copper(II)]-μ-4,4'-oxydibenzoato] monohydrate]
• Authors of publication: Chun-Bo Liu; Yang Liu; Lu Lu; Jun Sun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 11
• Pages of publication: m2823 - m2823
• a: 5.8092 ± 0.0012 Å
• b: 14.635 ± 0.003 Å
• c: 27.6 ± 0.006 Å
• α: 90°
• β: 91.87 ± 0.03°
• γ: 90°
• Cell volume: 2345.2 ± 0.9 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0554
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.0832
• Weighted residual factors for all reflections included in the refinement: 0.0928
• Goodness-of-fit parameter for all reflections included in the refinement: 0.925
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes