Information card for entry 2012334

Structure parameters

• Chemical name: Chloro(isoquinoline-1-carboxylato-O,N)(2,9-dimethyl-1,10-phenanthroline- N,N')copper(II)
• Formula: C24 H18 Cl Cu N3 O2
• Calculated formula: C24 H18 Cl Cu N3 O2
• SMILES: [Cu]12(Cl)(OC(=O)c3[n]1ccc1c3cccc1)[n]1c(ccc3ccc4ccc([n]2c4c13)C)C
• Title of publication: Chloro(2,9-dimethyl-1,10-phenanthroline-<i>N</i>,<i>N</i>')(isoquinoline-1-carboxylato-<i>O</i>,<i>N</i>)copper(II)
• Authors of publication: Lemoine, Pascale; Viossat, Bernard
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 11
• Pages of publication: 1248 - 1250
• a: 11.855 ± 0.001 Å
• b: 15.955 ± 0.001 Å
• c: 22.391 ± 0.001 Å
• α: 90°
• β: 103.77 ± 0.01°
• γ: 90°
• Cell volume: 4113.5 ± 0.5 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.065
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for all reflections included in the refinement: 0.118
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes