Information card for entry 4515962

Structure parameters

• Formula: C46 H34 O2
• Calculated formula: C46 H34 O2
• SMILES: O=Cc1ccc(cc1)c1cc2c(cc(c3cc(c4cc(cc1c4c23)C(C)(C)C)c1ccc(cc1)C=O)c1ccccc1)c1ccccc1
• Title of publication: Synthesis and Optical Properties of Donor-Acceptor-Type 1,3,5,9-Tetraarylpyrenes: Controlling Intramolecular Charge-Transfer Pathways by the Change of π-Conjugation Directions for Emission Color Modulations.
• Authors of publication: Liu, Rui; Ran, Huijuan; Zhao, Zhen; Yang, Xueli; Zhang, Jiali; Chen, Lijuan; Sun, Huaming; Hu, Jian-Yong
• Journal of publication: ACS omega
• Year of publication: 2018
• Journal volume: 3
• Journal issue: 5
• Pages of publication: 5866 - 5875
• a: 51.797 ± 0.003 Å
• b: 51.797 ± 0.003 Å
• c: 6.5592 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 15240.2 ± 1.6 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 K
• Number of distinct elements: 3
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0644
• Residual factor for significantly intense reflections: 0.0522
• Weighted residual factors for significantly intense reflections: 0.1448
• Weighted residual factors for all reflections included in the refinement: 0.1545
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No