Information card for entry 2241938

Structure parameters

• Chemical name: 4-Bromo-3,5-dimethylphenol
• Formula: C8 H9 Br O
• Calculated formula: C8 H9 Br O
• SMILES: Brc1c(cc(O)cc1C)C
• Title of publication: Crystal structures of <i>p</i>-substituted derivatives of 2,6-dimethylbromobenzene with {σcriptstyle{1øver2}} {łeq} <i>Z</i>' {łeq} 4
• Authors of publication: Navarrete Guitérrez, Angélica; Aguirre Hernández, Gerardo; Bernès, Sylvain
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 12
• Pages of publication: 1762 - 1767
• a: 14.65213 ± 0.00017 Å
• b: 17.952 ± 0.0002 Å
• c: 24.0079 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6314.92 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0323
• Residual factor for significantly intense reflections: 0.0261
• Weighted residual factors for significantly intense reflections: 0.0625
• Weighted residual factors for all reflections included in the refinement: 0.0652
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes