Information card for entry 7125160

Structure parameters

• Formula: C40 H52 N2 Na2 O2
• Calculated formula: C40 H52 N2 Na2 O2
• SMILES: [Na+].[Na+].c1c2[n-]c(c1)C(C)(C)c1cccc(c1)C(C)(C)c1[n-]c(cc1)C(C)(C)c1cccc(c1)C2(C)C.C1OCCC1.O1CCCC1
• 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: 10.2275 ± 0.0002 Å
• b: 35.0736 ± 0.0006 Å
• c: 19.991 ± 0.0003 Å
• α: 90°
• β: 90.758 ± 0.001°
• γ: 90°
• Cell volume: 7170.4 ± 0.2 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0576
• Residual factor for significantly intense reflections: 0.0546
• Weighted residual factors for significantly intense reflections: 0.1509
• Weighted residual factors for all reflections included in the refinement: 0.1556
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No