Information card for entry 7133759

Structure parameters

• Chemical name: guanidinium 1,5-naphthalenedisulfonate 2-chloropropiophenone
• Formula: C21 H27 Cl N6 O7 S2
• Calculated formula: C21 H27 Cl 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: 7.6588 ± 0.0005 Å
• b: 20.9928 ± 0.0011 Å
• c: 8.031 ± 0.0005 Å
• α: 90°
• β: 90.117 ± 0.004°
• γ: 90°
• Cell volume: 1291.22 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.17
• Residual factor for significantly intense reflections: 0.1588
• Weighted residual factors for significantly intense reflections: 0.3972
• Weighted residual factors for all reflections included in the refinement: 0.4046
• Goodness-of-fit parameter for all reflections included in the refinement: 1.12
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No