Information card for entry 1572937

Structure parameters

• Formula: C21 H14 N6
• Calculated formula: C21 H14 N6
• Title of publication: Halide-triggered assembly and selective bisulfate recognition in a quadruply interlocked coordination cage.
• Authors of publication: Virtue, Jemma I.; Tsoukatos, Steven; Johnston, Martin R.; Bloch, Witold M.
• Journal of publication: Chemical science
• Year of publication: 2024
• Journal volume: 15
• Journal issue: 45
• Pages of publication: 19119 - 19125
• a: 20.74 ± 0.004 Å
• b: 4.425 ± 0.0009 Å
• c: 18.376 ± 0.004 Å
• α: 90°
• β: 94.79 ± 0.03°
• γ: 90°
• Cell volume: 1680.6 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0683
• Residual factor for significantly intense reflections: 0.0608
• Weighted residual factors for significantly intense reflections: 0.1726
• Weighted residual factors for all reflections included in the refinement: 0.18
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No