Information card for entry 7133764

Structure parameters

• Chemical name: guanidinium cyclohexanemonosulfonate 2-chloropropiophenone
• Formula: C37 H77 Cl N12 O13 S4
• Calculated formula: C37 H77 Cl N12 O13 S4
• 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: 17.5076 ± 0.0008 Å
• b: 8.6683 ± 0.0004 Å
• c: 19.0441 ± 0.0008 Å
• α: 90°
• β: 99.021 ± 0.003°
• γ: 90°
• Cell volume: 2854.4 ± 0.2 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 6
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 n 1
• Hall space group symbol: P -2yac
• Residual factor for all reflections: 0.0886
• Residual factor for significantly intense reflections: 0.0844
• Weighted residual factors for significantly intense reflections: 0.2305
• Weighted residual factors for all reflections included in the refinement: 0.2368
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No