Information card for entry 7125161

Structure parameters

• Formula: C128 H144 N8 Na8
• Calculated formula: C128 H144 N8 Na8
• SMILES: n1([Na]2)c3ccc1C(C)(C)c1cccc(c1)C(C)(C)c1n2c(cc1)C(C)(C)c1cccc(c1)C3(C)C.[Na+]
• Title of publication: Revealing the remarkable structural diversity of the alkali metal transfer agents of the trans-calix[2]benzene[2]pyrrolide ligand.
• Authors of publication: Fuentes, M Ángeles; Martínez-Martínez, Antonio J; Kennedy, Alan R.; Mulvey, Robert E.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2016
• Journal volume: 52
• Journal issue: 82
• Pages of publication: 12199 - 12201
• a: 19.8237 ± 0.0003 Å
• b: 19.6671 ± 0.0003 Å
• c: 32.4878 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 12666.2 ± 0.3 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0626
• Residual factor for significantly intense reflections: 0.0526
• Weighted residual factors for significantly intense reflections: 0.14
• Weighted residual factors for all reflections included in the refinement: 0.1484
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No