Information card for entry 1572327

Structure parameters

• Formula: C44.1 H49.89 Br3 N6
• Calculated formula: C44.097 H49.893 Br3 N6
• Title of publication: Dynamic and solid-state behaviour of bromoisotrianglimine.
• Authors of publication: Scholes, Abbie M.; Kershaw Cook, Laurence J.; Szczypiński, Filip T; Luzyanin, Konstantin V.; Egleston, Benjamin D.; Greenaway, Rebecca L.; Slater, Anna G.
• Journal of publication: Chemical science
• Year of publication: 2024
• Journal volume: 15
• Journal issue: 35
• Pages of publication: 14254 - 14263
• a: 23.6941 ± 0.0011 Å
• b: 14.3036 ± 0.0007 Å
• c: 27.0164 ± 0.0013 Å
• α: 90°
• β: 101.598 ± 0.004°
• γ: 90°
• Cell volume: 8969.2 ± 0.8 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.1507
• Residual factor for significantly intense reflections: 0.0942
• Weighted residual factors for significantly intense reflections: 0.2224
• Weighted residual factors for all reflections included in the refinement: 0.2449
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No