Information card for entry 2213059

Structure parameters

• Chemical name: μ-Oxalato-κ^2^O^1^,O^2^:κ^2^O^1'^,O^2'^-bis[(3,5-dicarboxybenzoato- κ^2^O^1^,O^1'^)(1,10-phenanthroline-κ^2^N,N')copper(II)]
• Formula: C44 H26 Cu2 N4 O16
• Calculated formula: C44 H26 Cu2 N4 O16
• SMILES: c1(cc(cc(c1)C(=O)O)C(=O)O)C(=O)O[Cu]12([n]3cccc4ccc5ccc[n]1c5c34)[O]=C1C(=[O][Cu]3(O1)([n]1cccc4ccc5ccc[n]3c5c14)OC(=O)c1cc(cc(c1)C(=O)O)C(=O)O)O2
• Title of publication: μ-Oxalato-κ^2^<i>O</i>^1^,<i>O</i>^2^:κ^2^<i>O</i>^1'^,<i>O</i>^2'^-bis[(3,5-dicarboxybenzoato-κ^2^<i>O</i>^1^,<i>O</i>^1'^)(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')copper(II)]
• Authors of publication: Chao Qin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 4
• Pages of publication: m1006 - m1007
• a: 8.3514 ± 0.0017 Å
• b: 9.0308 ± 0.0018 Å
• c: 13.794 ± 0.003 Å
• α: 85.72 ± 0.03°
• β: 86.43 ± 0.03°
• γ: 68.46 ± 0.03°
• Cell volume: 964.3 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.081
• Residual factor for significantly intense reflections: 0.052
• Weighted residual factors for significantly intense reflections: 0.117
• Weighted residual factors for all reflections included in the refinement: 0.133
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes