Information card for entry 7213201

Structure parameters

• Formula: C61 H72 N4 O5
• Calculated formula: C61 H72 N4 O5
• SMILES: c12cc(cc(c1O)Cc1cc(cc(c1OCCNC(=O)c1ccncc1)Cc1cc(cc(c1O)Cc1cc(cc(c1CCCNC(=O)c1ccncc1)C2)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C
• Title of publication: Synthesis and anion coordination chemistry of new calix[4]arene pyridinium receptors
• Authors of publication: Beer, Paul D.; Drew, Michael G. B.; Gradwell, Kate
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 2
• Year of publication: 2000
• Journal issue: 3
• Pages of publication: 511
• a: 10.442 ± 0.007 Å
• b: 13.208 ± 0.009 Å
• c: 23.11 ± 0.02 Å
• α: 72.321 ± 0.01°
• β: 85.089 ± 0.01°
• γ: 73.503 ± 0.01°
• Cell volume: 2912 ± 4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1096
• Residual factor for significantly intense reflections: 0.0793
• Weighted residual factors for significantly intense reflections: 0.2218
• Weighted residual factors for all reflections included in the refinement: 0.2453
• Goodness-of-fit parameter for all reflections included in the refinement: 0.981
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No