Information card for entry 4506778

Structure parameters

• Formula: C66 H108 N8 O24
• Calculated formula: C66 H108 N8 O24
• SMILES: [NH2+](Cc1c(O)c2cc(c1O)C(c1cc(C(c3cc(C(c4cc(C2CC)c(O)c(c4O)C[NH2+]C2CCCCC2)CC)c(O)c(c3O)C[NH2+]C2CCCCC2)CC)c(O)c(c1O)C[NH2+]C1CCCCC1)CC)C1CCCCC1.N(=O)(=O)[O-].N(=O)(=O)[O-].N(=O)(=O)[O-].N(=O)(=O)[O-].CO.CO.O.O
• Title of publication: Binding Modes of Nonspherical Anions toN-Alkylammonium Resorcinarenes in the Solid State
• Authors of publication: Beyeh, N. Kodiah; Cetina, Mario; Rissanen, Kari
• Journal of publication: Crystal Growth & Design
• Year of publication: 2012
• Journal volume: 12
• Journal issue: 10
• Pages of publication: 4919
• a: 19.0473 ± 0.0003 Å
• b: 14.0303 ± 0.0002 Å
• c: 26.9299 ± 0.0005 Å
• α: 90°
• β: 96.56 ± 0.001°
• γ: 90°
• Cell volume: 7149.6 ± 0.2 ų
• Cell temperature: 123 ± 0.1 K
• Ambient diffraction temperature: 123 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1308
• Residual factor for significantly intense reflections: 0.0805
• Weighted residual factors for significantly intense reflections: 0.1622
• Weighted residual factors for all reflections included in the refinement: 0.2031
• Goodness-of-fit parameter for all reflections included in the refinement: 0.972
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No