Information card for entry 1572333

Structure parameters

• Formula: C50 H55 Br3 N6
• Calculated formula: C50 H55 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: 11.0644 ± 0.0002 Å
• b: 14.2714 ± 0.0002 Å
• c: 15.6724 ± 0.0003 Å
• α: 90°
• β: 109.809 ± 0.002°
• γ: 90°
• Cell volume: 2328.31 ± 0.08 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.032
• Residual factor for significantly intense reflections: 0.0271
• Weighted residual factors for significantly intense reflections: 0.0529
• Weighted residual factors for all reflections included in the refinement: 0.0541
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No