Information card for entry 7034567

Structure parameters

• Formula: C43 H54 Cu F12 N6 O5 P2
• Calculated formula: C43 H54 Cu F12 N6 O5 P2
• SMILES: C1COc2ccccc2OCCOc2ccc(cc2)C[NH]2CC[NH]3CC[NH](Cc4ccc(cc4)O1)[Cu]123[n]2cc(ccc2c2ccc(c[n]12)C)C.O=CN(C)C.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
• 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: 13.316 ± 0.004 Å
• b: 26.117 ± 0.009 Å
• c: 13.81 ± 0.005 Å
• α: 90°
• β: 97.715 ± 0.01°
• γ: 90°
• Cell volume: 4759 ± 3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0852
• Residual factor for significantly intense reflections: 0.0767
• Weighted residual factors for significantly intense reflections: 0.2046
• Weighted residual factors for all reflections included in the refinement: 0.2134
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No