Information card for entry 7042931

Structure parameters

• Formula: C53 H68 Cu F12 N11 O7 P2
• Calculated formula: C53 H64 Cu F12 N11 O7 P2
• SMILES: [Cu]123([NH]4CC[NH]1CC[NH]2Cc1ccc(OCC(=O)NCc2cccc(c2)CNC(=O)COc2ccc(cc2)C4)cc1)[n]1c(c2[n]3ccc(c2)C(=O)NCCC)cc(cc1)C(=O)NCCC.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].N#CC.C(#N)C.CO
• Title of publication: Threading of various ‘U’ shaped bidentate axles into a heteroditopic macrocyclic wheel via NiII/ CuII templation
• Authors of publication: Ghosh, Pradyut; Nandi, Mandira; Santra, Saikat; Akhuli, Bidyut
• Journal of publication: Dalton Trans.
• Year of publication: 2017
• a: 12.872 ± 0.006 Å
• b: 16.09 ± 0.007 Å
• c: 28.825 ± 0.012 Å
• α: 90°
• β: 95.239 ± 0.011°
• γ: 90°
• Cell volume: 5945 ± 5 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.09
• Residual factor for significantly intense reflections: 0.078
• Weighted residual factors for significantly intense reflections: 0.1899
• Weighted residual factors for all reflections included in the refinement: 0.1989
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No