Information card for entry 7244730

Structure parameters

• Formula: C28 H25.6 Br0.4 I2 N7 O3.4 S0.6
• Calculated formula: C28 H25.6 Br0.4 I2 N7 O3.4 S0.6
• 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: 13.6171 ± 0.0005 Å
• b: 18.4028 ± 0.0006 Å
• c: 12.9206 ± 0.0006 Å
• α: 90°
• β: 115.024 ± 0.005°
• γ: 90°
• Cell volume: 2933.9 ± 0.2 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 7
• 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: 0.0754
• Residual factor for significantly intense reflections: 0.0681
• Weighted residual factors for all reflections: 0.1445
• Weighted residual factors for significantly intense reflections: 0.1398
• Weighted residual factors for all reflections included in the refinement: 0.1445
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1305
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No