Information card for entry 8105730

Structure parameters

• Formula: C39 H34 I N
• Calculated formula: C39 H34 I N
• Title of publication: Crystal structure of 3,6-di-tert-butyl-1-iodo-9-methyl-8-(pyren-1-ylethynyl)-9H-carbazole, C39H34IN
• Authors of publication: Hu, Xin; Jia, Guo-Kai; Ding, Man-Hua
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2022
• Journal volume: 237
• Journal issue: 3
• Pages of publication: 485 - 487
• a: 11.651 ± 0.002 Å
• b: 7.0023 ± 0.0014 Å
• c: 18.716 ± 0.004 Å
• α: 90°
• β: 97.5 ± 0.002°
• γ: 90°
• Cell volume: 1513.9 ± 0.5 ų
• Cell temperature: 296.15 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 4
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.0749
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.0926
• Weighted residual factors for all reflections included in the refinement: 0.1056
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No