Information card for entry 2022475

Structure parameters

• Chemical name: (<i>E</i>)-2,4-Di-<i>tert</i>-butyl-6-{[(4-chlorophenyl)imino]methyl}phenol
• Formula: C21 H26 Cl N O
• Calculated formula: C21 H26 Cl N O
• SMILES: Clc1ccc(/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: 17.3011 ± 0.0011 Å
• b: 10.678 ± 0.0007 Å
• c: 10.12 ± 0.0006 Å
• α: 90°
• β: 90.252 ± 0.006°
• γ: 90°
• Cell volume: 1869.6 ± 0.2 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: 0.1023
• Residual factor for significantly intense reflections: 0.0709
• Weighted residual factors for significantly intense reflections: 0.1574
• Weighted residual factors for all reflections included in the refinement: 0.1761
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes