Information card for entry 1572335

Structure parameters

• Formula: C42 H48 Br3 N6 O2.29
• Calculated formula: C42 H48 Br3 N6 O2.285
• 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: 12.559 ± 0.0004 Å
• b: 23.3781 ± 0.0006 Å
• c: 16.2798 ± 0.0005 Å
• α: 90°
• β: 102.547 ± 0.003°
• γ: 90°
• Cell volume: 4665.7 ± 0.2 ų
• Cell temperature: 100.01 ± 0.13 K
• Ambient diffraction temperature: 100.01 ± 0.13 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: 0.0763
• Residual factor for significantly intense reflections: 0.0543
• Weighted residual factors for significantly intense reflections: 0.1315
• Weighted residual factors for all reflections included in the refinement: 0.1406
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No