Information card for entry 7246306

Structure parameters

• Formula: C15 H17 Cl I N O
• Calculated formula: C15 H17 Cl I N O
• SMILES: c1cc(cc[n]1[I]Cl)c1ccc(cc1)OCCCC
• 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: 7.8428 ± 0.0003 Å
• b: 8.7456 ± 0.0004 Å
• c: 11.7685 ± 0.0006 Å
• α: 81.274 ± 0.004°
• β: 82.709 ± 0.004°
• γ: 72.451 ± 0.004°
• Cell volume: 757.9 ± 0.06 ų
• Cell temperature: 110.05 ± 0.1 K
• Ambient diffraction temperature: 110.05 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.028
• Residual factor for significantly intense reflections: 0.0235
• Weighted residual factors for significantly intense reflections: 0.0434
• Weighted residual factors for all reflections included in the refinement: 0.0456
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71071 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No