Information card for entry 8107057

Structure parameters

• Formula: C42 H46 N2 O4
• Calculated formula: C42 H46 N2 O4
• Title of publication: Crystal structure of 5,17-bis-cyano-25,26,27,28-tetrapropyloxy-calix[4]arene, C42H46N2O4
• Authors of publication: Elaieb, Fethi; Sémeril, David; Matt, Dominique; Hedhli, Ahmed
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2016
• Journal volume: 231
• Journal issue: 3
• Pages of publication: 943 - 945
• a: 14.91 ± 0.0005 Å
• b: 17.2508 ± 0.0006 Å
• c: 16.0857 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4137.4 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 54
• Hermann-Mauguin space group symbol: P c c a
• Hall space group symbol: -P 2a 2ac
• Residual factor for all reflections: 0.0934
• Residual factor for significantly intense reflections: 0.071
• Weighted residual factors for significantly intense reflections: 0.2152
• Weighted residual factors for all reflections included in the refinement: 0.2308
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No