Information card for entry 7244735

Structure parameters

• Formula: C117 H92 N28 O8 S2
• Calculated formula: C117 H92 N28 O8 S2
• Title of publication: Towards hydrogen and halogen bonded frameworks based on 3,5-bis(triazolyl)pyridinium motifs
• Authors of publication: Foyle, Émer M.; Tay, Hui Min; White, Nicholas G.
• Journal of publication: CrystEngComm
• Year of publication: 2022
• a: 18.483 ± 0.004 Å
• b: 18.604 ± 0.004 Å
• c: 18.986 ± 0.004 Å
• α: 87.77 ± 0.03°
• β: 61.09 ± 0.03°
• γ: 87.55 ± 0.03°
• Cell volume: 5708 ± 3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1964
• Residual factor for significantly intense reflections: 0.1098
• Weighted residual factors for all reflections: 0.3633
• Weighted residual factors for significantly intense reflections: 0.2669
• Weighted residual factors for all reflections included in the refinement: 0.3629
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9944
• Diffraction radiation wavelength: 0.710751 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No