Information card for entry 7109169

Structure parameters

• Formula: C17 H19 Br2 N
• Calculated formula: C17 H19 Br2 N
• 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: 5.40904 ± 0.00018 Å
• b: 12.6594 ± 0.0004 Å
• c: 23.2463 ± 0.0008 Å
• α: 90°
• β: 91.103 ± 0.003°
• γ: 90°
• Cell volume: 1591.5 ± 0.09 ų
• Cell temperature: 110 ± 0.1 K
• Ambient diffraction temperature: 110 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0335
• Residual factor for significantly intense reflections: 0.0317
• Weighted residual factors for significantly intense reflections: 0.0719
• Weighted residual factors for all reflections included in the refinement: 0.073
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No