Information card for entry 7246307

Structure parameters

• Formula: C21 H30 Br3 N O
• Calculated formula: C21 H30 Br3 N O
• SMILES: Br[Br-]Br.c1cc(cc[nH+]1)c1ccc(cc1)OCCCCCCCCCC
• Title of publication: Halogen-bonded liquid-crystalline complexes formed from 4-alkoxyphenylpyridines with iodine and with interhalogens
• Authors of publication: McAllister, Linda J.; Taylor, James; Pridmore, Natalie E.; McEllin, Alice J.; Whitwood, Adrian C.; Karadakov, Peter B.; Bruce, Duncan W.
• Journal of publication: CrystEngComm
• Year of publication: 2023
• Journal volume: 25
• Journal issue: 11
• Pages of publication: 1683 - 1692
• a: 4.63873 ± 0.00014 Å
• b: 56.6665 ± 0.0012 Å
• c: 8.4248 ± 0.0002 Å
• α: 90°
• β: 95.637 ± 0.002°
• γ: 90°
• Cell volume: 2203.84 ± 0.1 ų
• Cell temperature: 110.05 ± 0.1 K
• Ambient diffraction temperature: 110.05 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0742
• Residual factor for significantly intense reflections: 0.0586
• Weighted residual factors for significantly intense reflections: 0.096
• Weighted residual factors for all reflections included in the refinement: 0.1021
• Goodness-of-fit parameter for all reflections included in the refinement: 1.191
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No