Information card for entry 1565114

Structure parameters

• Formula: C74 H71 N2 O2
• Calculated formula: C74 H71 N2 O2
• SMILES: O(c1c(C#Cc2ccc(c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc2)cc(OC[C@H](CC)CCCC)c(c1)C#Cc1ccc(cc1)c1ccc(N(c2ccccc2)c2ccccc2)cc1)C[C@@H](CCCC)CC.O(c1c(C#Cc2ccc(c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc2)cc(OC[C@@H](CC)CCCC)c(c1)C#Cc1ccc(cc1)c1ccc(N(c2ccccc2)c2ccccc2)cc1)C[C@H](CCCC)CC
• Title of publication: Understanding and Tailoring Excited State Properties in Solution-Processable Oligo(<i>p</i>-phenyleneethynylene)s: Highly Fluorescent Hybridized Local and Charge Transfer Character via Experiment and Theory.
• Authors of publication: Usta, Hakan; Cosut, Bunyemin; Alkan, Fahri
• Journal of publication: The journal of physical chemistry. B
• Year of publication: 2021
• Journal volume: 125
• Journal issue: 42
• Pages of publication: 11717 - 11731
• a: 10.1344 ± 0.0015 Å
• b: 11.872 ± 0.0018 Å
• c: 24.645 ± 0.003 Å
• α: 89.272 ± 0.004°
• β: 83.728 ± 0.004°
• γ: 78.417 ± 0.004°
• Cell volume: 2887.3 ± 0.7 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1673
• Residual factor for significantly intense reflections: 0.0781
• Weighted residual factors for significantly intense reflections: 0.1686
• Weighted residual factors for all reflections included in the refinement: 0.2087
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No