Information card for entry 7133760

Structure parameters

• Common name: AD-II-143-A1
• Formula: C21 H27 Br N6 O7 S2
• Calculated formula: C21 H27 Br N6 O7 S2
• Title of publication: Hydrogen-bonded frameworks for conformational analysis of reactive substrates.
• Authors of publication: Dillon, Alexandra M.; Shtukenberg, Alexander G.; Demkiw, Krystyna M.; Woerpel, K. A.; Ward, Michael D.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2024
• a: 7.7603 ± 0.0006 Å
• b: 21.0415 ± 0.0017 Å
• c: 7.9327 ± 0.0006 Å
• α: 90°
• β: 99.55 ± 0.004°
• γ: 90°
• Cell volume: 1277.37 ± 0.17 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0509
• Residual factor for significantly intense reflections: 0.0483
• Weighted residual factors for significantly intense reflections: 0.1253
• Weighted residual factors for all reflections included in the refinement: 0.1269
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No