Information card for entry 4033539

Structure parameters

• Formula: C36.12 H35.25 Cl0.25 N
• Calculated formula: C36.125 H35.25 Cl0.25 N
• 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: 29.379 ± 0.017 Å
• b: 33.67 ± 0.02 Å
• c: 11.409 ± 0.011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 11286 ± 14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for all reflections: 0.1152
• Residual factor for significantly intense reflections: 0.0565
• Weighted residual factors for significantly intense reflections: 0.1112
• Weighted residual factors for all reflections included in the refinement: 0.1326
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No