Information card for entry 7102446

Structure parameters

• Common name: BHA
• Chemical name: 3-tert-Butyl-4-hydroxyanisole
• Formula: C11 H16 O2
• Calculated formula: C11 H16 O2
• SMILES: O(c1ccc(O)c(c1)C(C)(C)C)C
• Title of publication: Polymorphism in butylated hydroxy anisole (BHA).
• Authors of publication: McMahon, Jennifer A; Zaworotko, Michael J; Remenar, Julius F
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2004
• Journal issue: 3
• Pages of publication: 278 - 279
• a: 24.2612 ± 0.0011 Å
• b: 24.2612 ± 0.0011 Å
• c: 9.3049 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 4743.1 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0552
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.1185
• Weighted residual factors for all reflections included in the refinement: 0.1269
• Goodness-of-fit parameter for all reflections included in the refinement: 0.885
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No