Information card for entry 7034565

Structure parameters

• Formula: C38 H43 Cl2 Cu N5 O12
• Calculated formula: C38 H43 Cl2 Cu N5 O12
• SMILES: C1COc2ccccc2OCCOc2ccc(cc2)C[NH]2CC[NH]3CC[NH](Cc4ccc(cc4)O1)[Cu]123[n]2ccccc2c2cccc[n]12.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O
• Title of publication: Amino-ether macrocycle that forms Cu(II) templated threaded heteroleptic complexes: a detailed selectivity, structural and theoretical investigations.
• Authors of publication: Santra, Saikat; Mukherjee, Sandip; Bej, Somnath; Saha, Subrata; Ghosh, Pradyut
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 34
• Pages of publication: 15198 - 15211
• a: 19.9719 ± 0.0017 Å
• b: 10.4277 ± 0.0009 Å
• c: 22.0793 ± 0.0019 Å
• α: 90°
• β: 103.675 ± 0.002°
• γ: 90°
• Cell volume: 4467.9 ± 0.7 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• 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: 0.0891
• Residual factor for significantly intense reflections: 0.0588
• Weighted residual factors for significantly intense reflections: 0.1662
• Weighted residual factors for all reflections included in the refinement: 0.1822
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No