Information card for entry 7246304

Structure parameters

• Formula: C17 H22 Br N O
• Calculated formula: C17 H22 Br N O
• SMILES: [Br-].c1cc(cc[nH+]1)c1ccc(cc1)OCCCCCC
• 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: 6.7843 ± 0.0003 Å
• b: 8.3585 ± 0.0003 Å
• c: 15.1607 ± 0.0007 Å
• α: 97.295 ± 0.003°
• β: 93.314 ± 0.004°
• γ: 111.978 ± 0.004°
• Cell volume: 785.58 ± 0.06 ų
• Cell temperature: 110.05 ± 0.1 K
• Ambient diffraction temperature: 110.05 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.046
• Residual factor for significantly intense reflections: 0.0367
• Weighted residual factors for significantly intense reflections: 0.0832
• Weighted residual factors for all reflections included in the refinement: 0.089
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No