Information card for entry 7109171

Structure parameters

• Formula: C21 H27 Br2 N O
• Calculated formula: C21 H27 Br2 N O
• SMILES: [Br-].BrC(=C\c1ccc(cc1)OCCCCCCCC)/c1cc[nH+]cc1
• Title of publication: Halogen-bonded liquid crystals of 4-alkoxystilbazoles with molecular iodine: a very short halogen bond and unusual mesophase stability
• Authors of publication: Linda J. McAllister; Carsten Prasang; Joanna P.-W. Wong; Robert J. Thatcher; Adrian C. Whitwood; Bertrand Donnio; Peter O'Brien; Peter B. Karadakov; Duncan W. Bruce
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 3946
• a: 4.8844 ± 0.0006 Å
• b: 8.1363 ± 0.0009 Å
• c: 25.803 ± 0.003 Å
• α: 93.248 ± 0.002°
• β: 92.73 ± 0.003°
• γ: 90.372 ± 0.003°
• Cell volume: 1022.6 ± 0.2 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 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: 0.0329
• Residual factor for significantly intense reflections: 0.0264
• Weighted residual factors for significantly intense reflections: 0.061
• Weighted residual factors for all reflections included in the refinement: 0.0641
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No