Information card for entry 2018122

Structure parameters

• Chemical name: <i>catena</i>-Poly[[[(di-2-pyridylamine- κ^2^<i>N</i>^2^,<i>N</i>^2'^)copper(II)]-μ-benzene- 1,3-dicarboxylato-κ^3^<i>O</i>^1^,<i>O</i>^1'^:<i>O</i>^3^] monohydrate]
• Formula: C18 H15 Cu N3 O5
• Calculated formula: C18 H15 Cu N3 O5
• SMILES: [Cu]12(OC(=[O]1)c1cccc(c1)C(=O)[O-])([n]1ccccc1Nc1[n]2cccc1)OC(=O)c1cccc(C2=[O][Cu]3([n]4c(Nc5[n]3cccc5)cccc4)O2)c1.O.O
• Title of publication: <i>catena</i>-Poly[[[(di-2-pyridylamine-κ^2^<i>N</i>^2^,<i>N</i>^2'^)copper(II)]-μ-benzene-1,3-dicarboxylato-κ^3^<i>O</i>^1^,<i>O</i>^1'^:<i>O</i>^3^] monohydrate], a zigzag coordination polymer with strong π‒π interactions
• Authors of publication: Rogan, Jelena; Poleti, Dejan; Karanović, Ljiljana
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 7
• Pages of publication: m230 - m233
• a: 23.2351 ± 0.0011 Å
• b: 11.7216 ± 0.0004 Å
• c: 13.7825 ± 0.0007 Å
• α: 90°
• β: 115.285 ± 0.006°
• γ: 90°
• Cell volume: 3394.1 ± 0.3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.0434
• Residual factor for significantly intense reflections: 0.03
• Weighted residual factors for significantly intense reflections: 0.074
• Weighted residual factors for all reflections included in the refinement: 0.0764
• Goodness-of-fit parameter for all reflections included in the refinement: 0.956
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes