Information card for entry 2236007

Structure parameters

• Chemical name: Dianilinium bis(pyridine-2,6-dicarboxylato- κ^3^<i>O</i>^2^,<i>N</i>,<i>O</i>^6^)cuprate(II) hexahydrate
• Formula: C26 H34 Cu N4 O14
• Calculated formula: C26 H34 Cu N4 O14
• SMILES: C1(=O)c2cccc3[n]2[Cu]24(O1)([n]1c(C(=O)O2)cccc1C(=O)O4)OC3=O.c1(ccccc1)[NH3+].O.O.O.c1(ccccc1)[NH3+].O.O.O
• Title of publication: Dianilinium bis(pyridine-2,6-dicarboxylato-κ^3^<i>O</i>^2^,<i>N</i>,<i>O</i>^6^)cuprate(II) hexahydrate
• Authors of publication: Shokooh Saljooghi, Amir; Amiri Rudbari, Hadi; Nicolò, Francesco; Zahmati, Maliheh; Delavar Mendi, Fatemeh; Eshtiagh-Hosseini, Hossein; Mirzaei, Masoud
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 8
• Pages of publication: m1020 - m1021
• a: 20.9117 ± 0.0006 Å
• b: 7.9115 ± 0.0002 Å
• c: 19.8842 ± 0.0005 Å
• α: 90°
• β: 117.706 ± 0.002°
• γ: 90°
• Cell volume: 2912.52 ± 0.14 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.027
• Residual factor for significantly intense reflections: 0.0249
• Weighted residual factors for significantly intense reflections: 0.0713
• Weighted residual factors for all reflections included in the refinement: 0.0733
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes