Information card for entry 2228041

Structure parameters

• Chemical name: Bis(9-aminoacridinium) bis(pyridine-2,6-dicarboxylato)cuprate(II) trihydrate
• Formula: C40 H34 Cu N6 O11
• Calculated formula: C40 H34 Cu N6 O11
• SMILES: [Cu]1234(OC(=O)c5[n]3c(ccc5)C(=O)O1)OC(=O)c1[n]4c(ccc1)C(=O)O2.[nH+]1c2ccccc2c(N)c2ccccc12.[nH+]1c2ccccc2c(N)c2ccccc12.O.O.O
• Title of publication: Bis(9-aminoacridinium) bis(pyridine-2,6-dicarboxylato)cuprate(II) trihydrate
• Authors of publication: Derikvand, Zohreh; Attar Gharamaleki, Jafar; Stoeckli-Evans, Helen
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 10
• Pages of publication: m1316 - m1317
• a: 10.876 ± 0.0016 Å
• b: 13.283 ± 0.002 Å
• c: 13.982 ± 0.0019 Å
• α: 102.056 ± 0.012°
• β: 103.785 ± 0.011°
• γ: 105.573 ± 0.012°
• Cell volume: 1807.6 ± 0.5 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 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: 0.0711
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for significantly intense reflections: 0.0662
• Weighted residual factors for all reflections included in the refinement: 0.0728
• Goodness-of-fit parameter for all reflections included in the refinement: 0.871
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes