Information card for entry 7133757

Structure parameters

• Chemical name: guanidinium cyclohexanemonosulfonate 2-bromopropiophenone
• Formula: C23 H43 F N6 O7 S2
• Calculated formula: C14 H34 N6 O6 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
• Journal volume: 60
• Journal issue: 82
• Pages of publication: 11770 - 11773
• a: 17.2223 ± 0.0004 Å
• b: 7.2801 ± 0.0001 Å
• c: 12.1354 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1521.54 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0414
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for significantly intense reflections: 0.1135
• Weighted residual factors for all reflections included in the refinement: 0.1161
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No