Information card for entry 7109170

Structure parameters

• Formula: C21 H27 I2 N O
• Calculated formula: C21 H27 I2 N O
• SMILES: c1cc(cc[n+]1I)/C=C/c1ccc(cc1)OCCCCCCCC.[I-]
• 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: 9.5988 ± 0.0017 Å
• b: 10.6104 ± 0.0019 Å
• c: 11.461 ± 0.002 Å
• α: 99.655 ± 0.003°
• β: 95.039 ± 0.003°
• γ: 109.933 ± 0.003°
• Cell volume: 1068.5 ± 0.3 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: 0.0772
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.0728
• Weighted residual factors for all reflections included in the refinement: 0.0805
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No