Information card for entry 2206522

Structure parameters

• Chemical name: Diaqua-κ^2^O-tris(1,10-phenanthroline)-1κ^2^N,N';2κ^4^N,N'- μ-5-sulfonatoisophthalato-1:2κ^4^O^1^,O^1'^:O^3^,O^3'^-dicopper(II) perchlorate trihydrate
• Formula: C44 H37 Cl Cu2 N6 O16 S
• Calculated formula: C44 H37 Cl Cu2 N6 O16 S
• SMILES: [Cu]1([n]2cccc3ccc4ccc[n]1c4c23)(OC(=O)c1cc(cc(S(=O)(=O)[O-])c1)C(=O)O[Cu]12([n]3cccc4ccc5ccc[n]1c5c34)[n]1cccc3ccc4ccc[n]2c4c13)([OH2])[OH2].Cl(=O)(=O)(=O)[O-].O.O.O
• Title of publication: Diaqua-κ^2^<i>O</i>-tris(1,10-phenanthroline)-1κ^2^<i>N</i>,<i>N</i>';2κ^4^<i>N</i>,<i>N</i>'-μ-5-sulfonatoisophthalato-1:2κ^4^<i>O</i>^1^,<i>O</i>^1'^:<i>O</i>^3^,<i>O</i>^3'^-dicopper(II) perchlorate trihydrate
• Authors of publication: Wei-Dong Wang; Xin-Hua Li
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 8
• Pages of publication: m1534 - m1536
• a: 11.7224 ± 0.0009 Å
• b: 15.1064 ± 0.0012 Å
• c: 15.2183 ± 0.0011 Å
• α: 117.583 ± 0.001°
• β: 95.397 ± 0.002°
• γ: 103.732 ± 0.001°
• Cell volume: 2254.3 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0854
• Residual factor for significantly intense reflections: 0.0651
• Weighted residual factors for significantly intense reflections: 0.1469
• Weighted residual factors for all reflections included in the refinement: 0.1583
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes