Information card for entry 1503005

Structure parameters

• Formula: C30 H42 Cl2 Cu N12 O14
• Calculated formula: C30 H38 Cl2 Cu N12 O14
• SMILES: Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].O.O.O.O.[Cu]12([OH2])([OH2])[n]3cccn3Cc3c(Cn4[n]1ccc4)c(Cn1[n]2ccc1)c(Cn1nccc1)c(Cn1nccc1)c3Cn1nccc1
• Title of publication: Binding of ammonium hexafluorophosphate and cation-induced isolation of unusual conformers of a hexapodal receptor.
• Authors of publication: Arunachalam, M.; Ahamed, B. Nisar; Ghosh, Pradyut
• Journal of publication: Organic letters
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 12
• Pages of publication: 2742 - 2745
• a: 12.126 ± 0.003 Å
• b: 21.131 ± 0.005 Å
• c: 30.52 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7820 ± 3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0994
• Residual factor for significantly intense reflections: 0.0648
• Weighted residual factors for significantly intense reflections: 0.146
• Weighted residual factors for all reflections included in the refinement: 0.1613
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No