Information card for entry 7203988

Structure parameters

• Formula: C56 H41 Br6 N11 O4 S4
• Calculated formula: C54 H35 Br6 N11 O3 S3
• Title of publication: Preparation, X-ray structure and properties of a hexabrominated, symmetric indole trimer and its TCNQ adduct: a new route to functional molecular systems
• Authors of publication: Robertson, Neil; Parsons, S.; MacLean, E. J.; Coxall, R. A.; Mount, Andrew R.
• Journal of publication: Journal of Materials Chemistry
• Year of publication: 2000
• Journal volume: 10
• Journal issue: 9
• Pages of publication: 2043
• a: 14.455 ± 0.003 Å
• b: 25.371 ± 0.005 Å
• c: 16.719 ± 0.003 Å
• α: 90°
• β: 93.24 ± 0.03°
• γ: 90°
• Cell volume: 6122 ± 2 ų
• Cell temperature: 220 ± 2 K
• Ambient diffraction temperature: 220 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1807
• Residual factor for significantly intense reflections: 0.0868
• Weighted residual factors for significantly intense reflections: 0.2021
• Weighted residual factors for all reflections included in the refinement: 0.2476
• Goodness-of-fit parameter for all reflections included in the refinement: 0.955
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No