Information card for entry 7150747

Structure parameters

• Formula: C76 H89 N3 O9 S2
• Calculated formula: C76 H89 N3 O9 S2
• Title of publication: Calix[4]arenes featuring a direct lower rim attachment of dansyl groups. Synthesis, fluorescence properties and first report on crystal structures
• Authors of publication: Gruber, Tobias; Fischer, Conrad; Felsmann, Marika; Seichter, Wilhelm; Weber, Edwin
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2009
• Journal volume: 7
• Journal issue: 23
• Pages of publication: 4904 - 4917
• a: 18.3771 ± 0.0005 Å
• b: 19.9839 ± 0.0005 Å
• c: 18.8147 ± 0.0005 Å
• α: 90°
• β: 97.635 ± 0.002°
• γ: 90°
• Cell volume: 6848.4 ± 0.3 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 5
• 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: 0.0997
• Residual factor for significantly intense reflections: 0.0575
• Weighted residual factors for significantly intense reflections: 0.1509
• Weighted residual factors for all reflections included in the refinement: 0.1869
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No