Information card for entry 4515961

Structure parameters

• Formula: C46 H38 O2
• Calculated formula: C46 H38 O2
• 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: 11.561 ± 0.002 Å
• b: 20.663 ± 0.004 Å
• c: 28.603 ± 0.005 Å
• α: 99.883 ± 0.006°
• β: 90.591 ± 0.006°
• γ: 94.939 ± 0.006°
• Cell volume: 6704 ± 2 ų
• Cell temperature: 153 K
• Ambient diffraction temperature: 153.03 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.067
• Residual factor for significantly intense reflections: 0.0638
• Weighted residual factors for significantly intense reflections: 0.1875
• Weighted residual factors for all reflections included in the refinement: 0.1912
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No