Information card for entry 7150745

Structure parameters

• Formula: C60 H58 N2 O12 S2
• Calculated formula: C60 H58 N2 O12 S2
• SMILES: S(=O)(=O)(Oc1c2cccc1Cc1c(OCC(=O)OCC)c(ccc1)Cc1c(OS(=O)(=O)c3c4cccc(N(C)C)c4ccc3)c(ccc1)Cc1c(OCC(=O)OCC)c(ccc1)C2)c1c2cccc(N(C)C)c2ccc1
• 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: 11.3908 ± 0.0003 Å
• b: 13.6976 ± 0.0004 Å
• c: 17.8554 ± 0.0005 Å
• α: 91.608 ± 0.002°
• β: 107.31 ± 0.001°
• γ: 99.132 ± 0.001°
• Cell volume: 2617.64 ± 0.13 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0788
• Residual factor for significantly intense reflections: 0.0502
• Weighted residual factors for significantly intense reflections: 0.1427
• Weighted residual factors for all reflections included in the refinement: 0.1682
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No