Information card for entry 4036315

Structure parameters

• Common name: 3b in manuscript
• Formula: C86 H100
• Calculated formula: C86 H100
• 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: 18.7503 ± 0.0015 Å
• b: 11.6048 ± 0.0009 Å
• c: 36.709 ± 0.003 Å
• α: 90°
• β: 100.131 ± 0.003°
• γ: 90°
• Cell volume: 7863.1 ± 1.1 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: 0.1325
• Residual factor for significantly intense reflections: 0.0809
• Weighted residual factors for significantly intense reflections: 0.1855
• Weighted residual factors for all reflections included in the refinement: 0.2244
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No