Information card for entry 2022295

Structure parameters

• Chemical name: (<i>E</i>)-4-Bromo-2-((phenylimino)methyl]phenol
• Formula: C13 H10 Br N O
• Calculated formula: C13 H10 Br N O
• SMILES: Brc1cc(c(cc1)O)/C=N/c1ccccc1
• Title of publication: (<i>E</i>)-4-Bromo-2-[(phenylimino)methyl]phenol: a new polymorph and thermochromism
• Authors of publication: Mason, Helen E.; Howard, Judith A. K.; Sparkes, Hazel A.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 11
• Pages of publication: 1001 - 1004
• a: 12.2768 ± 0.0003 Å
• b: 4.4829 ± 0.0001 Å
• c: 19.6694 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1082.52 ± 0.04 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0236
• Residual factor for significantly intense reflections: 0.0219
• Weighted residual factors for significantly intense reflections: 0.0518
• Weighted residual factors for all reflections included in the refinement: 0.0529
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes