Information card for entry 2021011

Structure parameters

• Common name: 4-Bromo-2,6-bis(bromomethyl)anisole
• Chemical name: 5-Bromo-1,3-bis(bromomethyl)-2-methoxybenzene
• Formula: C9 H9 Br3 O
• Calculated formula: C9 H9 Br3 O
• SMILES: Brc1cc(c(OC)c(c1)CBr)CBr
• Title of publication: Different supramolecular interactions mediated by Br atoms in the crystal structures of three anisole derivatives
• Authors of publication: Nestler, Robert; Schwarzer, Anke; Gruber, Tobias
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 3
• a: 33.315 ± 0.004 Å
• b: 4.3913 ± 0.0003 Å
• c: 15.9655 ± 0.0017 Å
• α: 90°
• β: 110.142 ± 0.008°
• γ: 90°
• Cell volume: 2192.8 ± 0.4 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0448
• Residual factor for significantly intense reflections: 0.0333
• Weighted residual factors for significantly intense reflections: 0.0799
• Weighted residual factors for all reflections included in the refinement: 0.0881
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes