Information card for entry 1572330

Structure parameters

• Formula: C43.24 H49.97 Br3 N6 O1.25
• Calculated formula: C43.244 H49.976 Br3 N6 O1.244
• 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: 14.8232 ± 0.0007 Å
• b: 19.6544 ± 0.001 Å
• c: 14.9442 ± 0.0007 Å
• α: 90°
• β: 92.335 ± 0.002°
• γ: 90°
• Cell volume: 4350.2 ± 0.4 ų
• Cell temperature: 149.99 K
• Ambient diffraction temperature: 149.99 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: 0.082
• Residual factor for significantly intense reflections: 0.0546
• Weighted residual factors for significantly intense reflections: 0.1073
• Weighted residual factors for all reflections included in the refinement: 0.1204
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No