Information card for entry 2022296

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=N/c2ccccc2)c(cc1)O
• 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: 25.8944 ± 0.0013 Å
• b: 6.9439 ± 0.0004 Å
• c: 6.1499 ± 0.0004 Å
• α: 90°
• β: 91.381 ± 0.005°
• γ: 90°
• Cell volume: 1105.48 ± 0.11 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.042
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.0958
• Weighted residual factors for all reflections included in the refinement: 0.0995
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes