Information card for entry 7244731

Structure parameters

• Formula: C53 H46 Cl2 N14 O
• Calculated formula: C53 H46 Cl2 N14 O
• 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: 6.991 ± 0.0014 Å
• b: 24.531 ± 0.005 Å
• c: 30.593 ± 0.006 Å
• α: 90°
• β: 92.77 ± 0.03°
• γ: 90°
• Cell volume: 5240.5 ± 1.8 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: 0.121
• Residual factor for significantly intense reflections: 0.0814
• Weighted residual factors for significantly intense reflections: 0.2245
• Weighted residual factors for all reflections included in the refinement: 0.2577
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No