Information card for entry 7125159

Structure parameters

• Formula: C44 H60 N2 Na2 O3
• Calculated formula: C44 H60 N2 Na2 O3
• SMILES: c12ccc3C(C)(C)c4cc(ccc4)C(C)(C)c4n(c(cc4)C(C)(C)c4cc(C2(C)C)ccc4)[Na](n13)[O]1CCCC1.[Na]([O]1CCCC1)[O]1CCCC1
• 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: 10.30734 ± 0.00017 Å
• b: 27.6447 ± 0.0004 Å
• c: 14.8943 ± 0.0003 Å
• α: 90°
• β: 105.588 ± 0.0017°
• γ: 90°
• Cell volume: 4087.94 ± 0.13 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 2 K
• Number of distinct elements: 5
• 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: 0.0598
• Residual factor for significantly intense reflections: 0.0506
• Weighted residual factors for significantly intense reflections: 0.136
• Weighted residual factors for all reflections included in the refinement: 0.1448
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No