Information card for entry 2009276

Structure parameters

• Chemical name: Bis[(μ-O,O'-salicylato)(1,10-phenanthroline)copper(II)], acetylsalicylic acid solvate, diaqua solvate.
• Formula: C43 H36 Cu2 N4 O12
• Calculated formula: C43 H36 Cu2 N4 O12
• SMILES: [Cu]123([n]4ccccc4c4[n]1cccc4)OC(=O)c1c([O]2[Cu]24([n]5ccccc5c5[n]2cccc5)OC(=O)c2c([O]34)cccc2)cccc1.O=C(O)c1c(OC(=O)C)cccc1.O.O
• Title of publication: Bis[(μ-<i>O</i>,<i>O</i>'-salicylato)(2,2'-bipyridyl)copper(II)] acetylsalicylic acid dihydrate
• Authors of publication: Lemoine, Pascale; Nguyen-Huy, Dung; Viossat, Bernard; Léger, Jean-Michel; Tomas, Alain
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 12
• Pages of publication: 2068 - 2070
• a: 12.949 ± 0.004 Å
• b: 13.031 ± 0.008 Å
• c: 13.97 ± 0.01 Å
• α: 66.08 ± 0.07°
• β: 85.89 ± 0.05°
• γ: 69.08 ± 0.03°
• Cell volume: 2005 ± 2 ų
• Cell temperature: 293 ± 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: 0.0536
• Residual factor for significantly intense reflections: 0.0342
• Weighted residual factors for all reflections: 0.0944
• Weighted residual factors for significantly intense reflections: 0.0839
• Goodness-of-fit parameter for all reflections: 1.037
• Goodness-of-fit parameter for significantly intense reflections: 1.079
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No