Information card for entry 7157945

Structure parameters

• Formula: C28 H30 N2 O8 S
• Calculated formula: C28 H30 N2 O8 S
• Title of publication: Simple acyclic molecules containing a single charge-assisted O-H group can recognize anions in acetonitrile : water mixtures.
• Authors of publication: Goodwin, Rosemary J.; Blyth, Mitchell T.; Fung, Alfred K. K.; Smith, Leesa M.; Norcott, Philip L.; Tanovic, Sara; Coote, Michelle L.; White, Nicholas G.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2021
• Journal volume: 19
• Journal issue: 12
• Pages of publication: 2794 - 2803
• a: 7.762 ± 0.0016 Å
• b: 8.726 ± 0.0017 Å
• c: 18.728 ± 0.004 Å
• α: 85.64 ± 0.03°
• β: 88.48 ± 0.03°
• γ: 89.71 ± 0.03°
• Cell volume: 1264.3 ± 0.5 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.16
• Residual factor for significantly intense reflections: 0.1255
• Weighted residual factors for all reflections: 0.2194
• Weighted residual factors for significantly intense reflections: 0.2038
• Weighted residual factors for all reflections included in the refinement: 0.2194
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No