Information card for entry 7011321

Structure parameters

• Formula: C37 H64 Cl2 Cu2 N8 O13
• Calculated formula: C37 H64 Cl2 Cu2 N8 O13
• SMILES: [Cu]1234OC(=O)O[Cu]567[NH]8Cc9cccc(C[NH]2CC[N]21CC[NH]3Cc1cccc(c1)C[NH]7CC[N]6(CC8)CC[NH]5Cc1cccc(C[NH]4CC2)c1)c9.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].O.O
• Title of publication: Cascade chemistry in azacryptand cages: bridging carbonates and methylcarbonates
• Authors of publication: Yann Dussart; Charlie Harding; Pia Dalgaard; Christine McKenzie; Renuka Kadirvelraj; Vickie McKee; Jane Nelson
• Journal of publication: J. Chem. Soc., Dalton Trans.
• Year of publication: 2002
• Journal issue: 8
• Pages of publication: 1704 - 1713
• a: 19.195 ± 0.003 Å
• b: 17.909 ± 0.003 Å
• c: 24.65 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8474 ± 2 ų
• Cell temperature: 158 ± 2 K
• Ambient diffraction temperature: 158 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0577
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.0792
• Weighted residual factors for all reflections included in the refinement: 0.0841
• Goodness-of-fit parameter for all reflections included in the refinement: 0.911
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No