Information card for entry 7133758

Structure parameters

• Common name: 23mdw6d
• Chemical name: guanidinium 1,5-naphthalenedisulfonate 2-fluoropropiophenone
• Formula: C21 H27 F N6 O7 S2
• Calculated formula: C21 H27 F 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
• Journal volume: 60
• Journal issue: 82
• Pages of publication: 11770 - 11773
• a: 7.9767 ± 0.0008 Å
• b: 21.0642 ± 0.0019 Å
• c: 7.4827 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1257.3 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 58
• Hermann-Mauguin space group symbol: P n n m
• Hall space group symbol: -P 2 2n
• Residual factor for all reflections: 0.0994
• Residual factor for significantly intense reflections: 0.0843
• Weighted residual factors for significantly intense reflections: 0.2051
• Weighted residual factors for all reflections included in the refinement: 0.215
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No