Information card for entry 1572326

Structure parameters

• Formula: C28 H30 Br2 N4
• Calculated formula: C28 H30 Br2 N4
• SMILES: c1(cc2cc(c1)/C=N/[C@@H]1[C@@H](/N=C/c3cc(cc(c3)/C=N/[C@H]3[C@H](/N=C/2)CCCC3)Br)CCCC1)Br
• 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: 6.4446 ± 0.0002 Å
• b: 8.9992 ± 0.0006 Å
• c: 11.3593 ± 0.0004 Å
• α: 99.016 ± 0.004°
• β: 92.137 ± 0.003°
• γ: 109.139 ± 0.005°
• Cell volume: 611.91 ± 0.05 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0398
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.1227
• Weighted residual factors for all reflections included in the refinement: 0.1232
• Goodness-of-fit parameter for all reflections included in the refinement: 1.154
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No