Information card for entry 2022481

Structure parameters

• Chemical name: (<i>E</i>)-6-{[(4-Bromophenyl)imino]methyl}-2,4-di-<i>tert</i>-butylphenol
• Formula: C21 H26 Br N O
• Calculated formula: C21 H26 Br N O
• SMILES: Brc1ccc(/N=C/c2c(O)c(cc(c2)C(C)(C)C)C(C)(C)C)cc1
• Title of publication: Selected solid-state behaviour of three di-<i>tert</i>-butyl-substituted <i>N</i>-salicylideneaniline derivatives: temperature-induced phase transitions and chromic behaviour
• Authors of publication: Mason, Helen E.; Howard, Judith A. K.; Sparkes, Hazel A.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2021
• Journal volume: 77
• Journal issue: 10
• Pages of publication: 659 - 667
• a: 17.445 ± 0.0003 Å
• b: 10.69412 ± 0.00016 Å
• c: 10.1501 ± 0.00017 Å
• α: 90°
• β: 90.1557 ± 0.0016°
• γ: 90°
• Cell volume: 1893.58 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0364
• Residual factor for significantly intense reflections: 0.0261
• Weighted residual factors for significantly intense reflections: 0.0558
• Weighted residual factors for all reflections included in the refinement: 0.0595
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes