Information card for entry 2206448

Structure parameters

• Chemical name: Diaquatetrakis(1H-imidazole)copper(II) bis[tris(1H-imidazole)(pyridine-2,4,6-tricarboxylato- κ^3^N,O^2^:O^6^)cuprate(II)] dihydrate
• Formula: C46 H52 Cu3 N22 O16
• Calculated formula: C46 H52 Cu3 N22 O16
• SMILES: c1c[nH]c[n]1[Cu]([n]1cc[nH]c1)([OH2])([n]1cc[nH]c1)([n]1cc[nH]c1)[OH2].[n]12c3C(=O)O[Cu]1([n]1cc[nH]c1)([n]1cc[nH]c1)(OC(c2cc(C(=O)[O-])c3)=O)[n]1c[nH]cc1.O.C1(=O)c2cc(C(=O)[O-])cc3[n]2[Cu]([n]2cc[nH]c2)([n]2cc[nH]c2)(O1)(OC3=O)[n]1cc[nH]c1.O
• Title of publication: Diaquatetrakis(1<i>H</i>-imidazole)copper(II) bis[tris(1<i>H</i>-imidazole)(pyridine-2,4,6-tricarboxylato-κ^3^<i>N</i>,<i>O</i>^2^:<i>O</i>^6^)cuprate(II)] dihydrate
• Authors of publication: Houser, Robert P.; Cheng, Deping
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 8
• Pages of publication: m1649 - m1651
• a: 8.7101 ± 0.0006 Å
• b: 11.8947 ± 0.0008 Å
• c: 15.1194 ± 0.001 Å
• α: 109.92 ± 0.001°
• β: 102.599 ± 0.001°
• γ: 98.444 ± 0.001°
• Cell volume: 1394.87 ± 0.16 ų
• Cell temperature: 143 ± 2 K
• Ambient diffraction temperature: 143 ± 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: 0.0257
• Residual factor for significantly intense reflections: 0.025
• Weighted residual factors for significantly intense reflections: 0.0692
• Weighted residual factors for all reflections included in the refinement: 0.0696
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes