Information card for entry 2022469

Structure parameters

• Chemical name: (<i>E</i>)-2,4-Di-<i>tert</i>-butyl-6-{[(4-fluorophenyl)imino]methyl}phenol
• Formula: C21 H26 F N O
• Calculated formula: C21 H26 F N O
• SMILES: Oc1c(cc(cc1/C=N/c1ccc(F)cc1)C(C)(C)C)C(C)(C)C
• 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: 12.2569 ± 0.0003 Å
• b: 8.9658 ± 0.0002 Å
• c: 16.5739 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1821.35 ± 0.07 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0371
• Residual factor for significantly intense reflections: 0.0341
• Weighted residual factors for significantly intense reflections: 0.0749
• Weighted residual factors for all reflections included in the refinement: 0.0765
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes