Information card for entry 2231641

Structure parameters

• Chemical name: <i>catena</i>-Poly[[aquabis(<i>N</i>^6^-benzyladenine- κ<i>N</i>^3^)copper(II)]-μ-benzene-1,4-dicarboxylato- κ^2^<i>O</i>^1^:<i>O</i>^4^]
• Formula: C32 H28 Cu N10 O5
• Calculated formula: C32 H28 Cu N10 O5
• SMILES: c1ccccc1CNc1c2c([n](cn1)[Cu](OC(=O)c1ccc(C(=O)O[Cu]([n]3c4c(c(NCc5ccccc5)nc3)nc[nH]4)([n]3c4c(c(NCc5ccccc5)nc3)nc[nH]4)[OH2])cc1)([OH2])([n]1c3c(c(NCc4ccccc4)nc1)nc[nH]3)OC(=O)c1ccc(C(=O)[O-])cc1)[nH]cn2
• Title of publication: <i>catena</i>-Poly[[aquabis(<i>N</i>^6^-benzyladenine-κ<i>N</i>^3^)copper(II)]-μ-benzene-1,4-dicarboxylato-κ^2^<i>O</i>^1^:<i>O</i>^4^]
• Authors of publication: Li, Wen-Bo
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 9
• Pages of publication: m1249 - m1250
• a: 28.171 ± 0.002 Å
• b: 5.554 ± 0.001 Å
• c: 22.102 ± 0.001 Å
• α: 90°
• β: 115.868 ± 0.001°
• γ: 90°
• Cell volume: 3111.6 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0334
• Residual factor for significantly intense reflections: 0.0287
• Weighted residual factors for significantly intense reflections: 0.0673
• Weighted residual factors for all reflections included in the refinement: 0.0691
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes