Information card for entry 1520138

Structure parameters

• Formula: C36 H42 Cu N4 O3
• Calculated formula: C36 H42 Cu N4 O3
• SMILES: [Cu]123[NH](Cc4ccccc4)[C@H](C(=O)N1CCCN2C(=O)[C@@H]([NH]3Cc1ccccc1)Cc1ccccc1)Cc1ccccc1.OC
• Title of publication: Copper(ii) complexes of macrocyclic and open-chain pseudopeptidic ligands: synthesis, characterization and interaction with dicarboxylates.
• Authors of publication: Faggi, Enrico; Gavara, Raquel; Bolte, Michael; Fajarí, Lluís; Juliá, Luís; Rodríguez, Laura; Alfonso, Ignacio
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 28
• Pages of publication: 12700 - 12710
• a: 10.0943 ± 0.0008 Å
• b: 15.9068 ± 0.001 Å
• c: 19.5472 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3138.7 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0439
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for significantly intense reflections: 0.0799
• Weighted residual factors for all reflections included in the refinement: 0.0821
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No