Information card for entry 4035476

Structure parameters

• Formula: C37 H49.5 B2 N0.5 O4
• Calculated formula: C37 H49.5 B2 N0.5 O4
• SMILES: O1B(OC(C1(C)C)(C)C)c1c2cc(cc3c(B4OC(C)(C(O4)(C)C)C)cc4c(c(cc(C(C)(C)C)c4)c1)c23)C(C)(C)C.C(#N)C
• 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: 40.616 ± 0.011 Å
• b: 9.877 ± 0.003 Å
• c: 17.437 ± 0.005 Å
• α: 90°
• β: 94.598 ± 0.01°
• γ: 90°
• Cell volume: 6973 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1444
• Residual factor for significantly intense reflections: 0.0785
• Weighted residual factors for significantly intense reflections: 0.206
• Weighted residual factors for all reflections included in the refinement: 0.2475
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No