Information card for entry 4035475

Structure parameters

• Formula: C66 H68 B2
• Calculated formula: C66 H68 B2
• Title of publication: Synthesis, Photophysical, and Electrochemical Properties of Pyrenes Substituted with Donors or Acceptors at the 4- or 4,9-Positions.
• Authors of publication: Ji, Lei; Krummenacher, Ivo; Friedrich, Alexandra; Lorbach, Andreas; Haehnel, Martin; Edkins, Katharina; Braunschweig, Holger; Marder, Todd B.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 7
• Pages of publication: 3599 - 3606
• a: 13.962 ± 0.003 Å
• b: 8.105 ± 0.0016 Å
• c: 23.041 ± 0.01 Å
• α: 90°
• β: 99.88 ± 0.02°
• γ: 90°
• Cell volume: 2568.7 ± 1.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• 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: 0.0662
• Residual factor for significantly intense reflections: 0.052
• Weighted residual factors for significantly intense reflections: 0.1184
• Weighted residual factors for all reflections included in the refinement: 0.1246
• Goodness-of-fit parameter for all reflections included in the refinement: 1.113
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No