Information card for entry 4036314

Structure parameters

• Common name: 3a in manuscript
• Formula: C80 H86
• Calculated formula: C80 H86
• Title of publication: Synthesis of Triphenylene-Based Triptycenes via Suzuki-Miyaura Cross-Coupling and Subsequent Scholl Reaction.
• Authors of publication: Reinhard, Dennis; Rominger, Frank; Mastalerz, Michael
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 18
• Pages of publication: 9342 - 9348
• a: 22.557 ± 0.003 Å
• b: 13.1345 ± 0.0018 Å
• c: 23.298 ± 0.003 Å
• α: 90°
• β: 112.701 ± 0.004°
• γ: 90°
• Cell volume: 6367.9 ± 1.5 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 2
• 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: 0.1498
• Residual factor for significantly intense reflections: 0.0722
• Weighted residual factors for significantly intense reflections: 0.1502
• Weighted residual factors for all reflections included in the refinement: 0.1961
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No