Information card for entry 4035477

Structure parameters

• Formula: C36 H48 B2 O4
• Calculated formula: C36 H48 B2 O4
• SMILES: B1(c2cc3cc(cc4c(B5OC(C(O5)(C)C)(C)C)cc5cc(cc2c5c34)C(C)(C)C)C(C)(C)C)OC(C(O1)(C)C)(C)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: 10.873 ± 0.009 Å
• b: 11.235 ± 0.008 Å
• c: 13.671 ± 0.012 Å
• α: 90°
• β: 105.1 ± 0.03°
• γ: 90°
• Cell volume: 1612 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0546
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for significantly intense reflections: 0.1172
• Weighted residual factors for all reflections included in the refinement: 0.1232
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No