Information card for entry 8103245

Structure parameters

• Formula: C59 H50 N2 O4
• Calculated formula: C59 H50 N2 O4
• SMILES: O(c1c2cc(n3cncc3)cc1Cc1cccc(c1OCc1ccccc1)Cc1cccc(c1OCc1ccccc1)Cc1cccc(c1OCc1ccccc1)C2)Cc1ccccc1
• Title of publication: Crystal structure of 5-(imidazol-1-yl)-25,26,27,28-tetrabenzyloxy-calix[4]arene (cone), C59H50N2O4
• Authors of publication: Eric Brenner; Dominique Matt; Loïc Toupet
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2011
• Journal volume: 226
• Journal issue: 4
• Pages of publication: 450
• a: 19.028 ± 0.003 Å
• b: 12.605 ± 0.001 Å
• c: 20.943 ± 0.003 Å
• α: 90°
• β: 114.91 ± 0.02°
• γ: 90°
• Cell volume: 4555.8 ± 1.3 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 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: 0.2828
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.0529
• Weighted residual factors for all reflections included in the refinement: 0.0846
• Goodness-of-fit parameter for all reflections included in the refinement: 0.584
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No