Information card for entry 1572332

Structure parameters

• Formula: C43.26 H50.05 Br3 N6 O1.26
• Calculated formula: C43.262 H50.048 Br3 N6 O1.262
• 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
• a: 14.8142 ± 0.0003 Å
• b: 19.7153 ± 0.0004 Å
• c: 14.9459 ± 0.0003 Å
• α: 90°
• β: 92.298 ± 0.002°
• γ: 90°
• Cell volume: 4361.68 ± 0.15 ų
• Cell temperature: 150.01 ± 0.1 K
• Ambient diffraction temperature: 150.01 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0765
• Residual factor for significantly intense reflections: 0.0467
• Weighted residual factors for significantly intense reflections: 0.0996
• Weighted residual factors for all reflections included in the refinement: 0.109
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No