Information card for entry 1572329

Structure parameters

• Formula: C42.95 H46.9 Br3 Cl1.9 N6
• Calculated formula: C42.95 H46.9 Br3 Cl1.9 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
• a: 31.5459 ± 0.0017 Å
• b: 14.3588 ± 0.0003 Å
• c: 23.7813 ± 0.0012 Å
• α: 90°
• β: 123.99 ± 0.008°
• γ: 90°
• Cell volume: 8931.5 ± 1.1 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1053
• Residual factor for significantly intense reflections: 0.0661
• Weighted residual factors for significantly intense reflections: 0.15
• Weighted residual factors for all reflections included in the refinement: 0.1653
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No