Information card for entry 4319090

Structure parameters

• Formula: C22 H24 Cu N2 O8
• Calculated formula: C22 H24 Cu N2 O8
• SMILES: [Cu]12([n]3cccc4ccc5ccc[n]2c5c34)OC(=O)C(C(=O)O1)Cc1ccccc1.O.O.O.O
• Title of publication: Intramolecular "Aryl-Metal Chelate Ring" π,π-Interactions as Structural Evidence for Metalloaromaticity in (Aromatic α,α'-Diimine)-Copper(II) Chelates: Molecular and Crystal Structure of Aqua(1,10-phenanthroline)(2-benzylmalonato)copper(II) Three-hydrate
• Authors of publication: A. Castiñeiras; A. G. Sicilia-Zafra; J. M. González-Pérez; D. Choquesillo-Lazarte; J. Niclós-Gutiérrez
• Journal of publication: Inorganic Chemistry
• Year of publication: 2002
• Journal volume: 41
• Pages of publication: 6956 - 6958
• a: 9.2142 ± 0.0006 Å
• b: 13.4539 ± 0.0014 Å
• c: 18.738 ± 0.002 Å
• α: 90°
• β: 102.964 ± 0.011°
• γ: 90°
• Cell volume: 2263.7 ± 0.4 ų
• Cell temperature: 208 ± 2 K
• Ambient diffraction temperature: 208 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0688
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.0964
• Weighted residual factors for all reflections included in the refinement: 0.1069
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No