Information card for entry 7034566

Structure parameters

• Formula: C40 H47 Cl2 Cu N5 O12
• Calculated formula: C40 H47 Cl2 Cu N5 O12
• SMILES: C1COc2ccccc2OCCOc2ccc(cc2)C[NH]2CC[NH]3CC[NH](Cc4ccc(cc4)O1)[Cu]123[n]2ccc(cc2c2cc(cc[n]12)C)C.[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: 15.7961 ± 0.0006 Å
• b: 16.1332 ± 0.0006 Å
• c: 18.3202 ± 0.0007 Å
• α: 86.435 ± 0.001°
• β: 84.547 ± 0.001°
• γ: 84.769 ± 0.001°
• Cell volume: 4621.5 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0863
• Residual factor for significantly intense reflections: 0.0581
• Weighted residual factors for significantly intense reflections: 0.1456
• Weighted residual factors for all reflections included in the refinement: 0.1578
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No