Information card for entry 2204480

Structure parameters

• Chemical name: Bis(3-methylbenzoato-κ^2^O,O')(phenanthroline-κ^2^N,N')copper(II)
• Formula: C28 H22 Cu N2 O4
• Calculated formula: C28 H22 Cu N2 O4
• SMILES: c1ccc2c3[n]1[Cu]([n]1cccc(c31)cc2)(OC(=O)c1cc(ccc1)C)OC(=O)c1cc(ccc1)C
• Title of publication: Bis(3-methylbenzoato-κ^2^<i>O</i>,<i>O</i>')(phenanthroline-κ^2^<i>N</i>,<i>N</i>')copper(II)
• Authors of publication: Xu, Tu-Gen; Xu, Duan-Jun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 11
• Pages of publication: m1650 - m1652
• a: 21.1482 ± 0.0013 Å
• b: 9.9476 ± 0.0012 Å
• c: 11.973 ± 0.0008 Å
• α: 90°
• β: 112.69 ± 0.002°
• γ: 90°
• Cell volume: 2323.9 ± 0.4 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.049
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.087
• Weighted residual factors for all reflections included in the refinement: 0.091
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes