Information card for entry 2011216

Structure parameters

• Formula: C47 H66 N2 O4
• Calculated formula: C47 H66 N2 O4
• SMILES: Oc1c(cc(cc1Cc1c(O)c(cc(c1)C)Cc1c([O-])c(cc(c1)C)Cc1c(O)c(cc(c1)C)C(C)(C)C)C)C(C)(C)C.[NH+](CC)(CC)CC.N#CC
• Title of publication: Inclusion of HNEt~3~^+^ in an acyclic tetraphenolate
• Authors of publication: Leverd, Pascal C.; Weber, Dirk; Habicher, Wolf D.; Nierlich, Martine
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 8
• Pages of publication: 997 - 998
• a: 16.024 ± 0.003 Å
• b: 17.073 ± 0.003 Å
• c: 16.067 ± 0.003 Å
• α: 90°
• β: 106.75 ± 0.03°
• γ: 90°
• Cell volume: 4209.1 ± 1.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0906
• Residual factor for significantly intense reflections: 0.0508
• Weighted residual factors for all reflections included in the refinement: 0.123
• Goodness-of-fit parameter for all reflections included in the refinement: 0.997
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No