Information card for entry 7244732

Structure parameters

• Formula: C25 H36 N7 O4 S
• Calculated formula: C25 H36 N7 O4 S
• 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: 16.12 ± 0.003 Å
• b: 13.851 ± 0.003 Å
• c: 15.928 ± 0.003 Å
• α: 90°
• β: 113.96 ± 0.03°
• γ: 90°
• Cell volume: 3249.9 ± 1.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1528
• Residual factor for significantly intense reflections: 0.1348
• Weighted residual factors for all reflections: 0.2402
• Weighted residual factors for significantly intense reflections: 0.2363
• Weighted residual factors for all reflections included in the refinement: 0.24
• Goodness-of-fit parameter for all reflections included in the refinement: 0.7884
• Diffraction radiation wavelength: 0.7109 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No