Information card for entry 4123765

Structure parameters

• Formula: C44 H34 N2 O6
• Calculated formula: C44 H34 N2 O6
• SMILES: C(CCN1C(=O)c2ccc3c4c5c(ccc6C(=O)N(CCCC)C(=O)c(c56)cc4Oc4ccccc4)c4c3c2c(C1=O)cc4Oc1ccccc1)C
• Title of publication: Effect of Molecular Stacking on Exciton Diffusion in Crystalline Organic Semiconductors.
• Authors of publication: Pinto, Rui M.; Maçôas, Ermelinda M S; Neves, Ana I. S.; Raja, Sebastian; Baleizão, Carlos; Santos, Isabel C.; Alves, Helena
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 22
• Pages of publication: 7104 - 7110
• a: 4.7459 ± 0.0005 Å
• b: 12.7204 ± 0.0015 Å
• c: 13.5624 ± 0.0015 Å
• α: 77.046 ± 0.002°
• β: 86.923 ± 0.004°
• γ: 89.175 ± 0.004°
• Cell volume: 796.77 ± 0.15 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 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: 0.113
• Residual factor for significantly intense reflections: 0.0572
• Weighted residual factors for significantly intense reflections: 0.1242
• Weighted residual factors for all reflections included in the refinement: 0.1423
• Goodness-of-fit parameter for all reflections included in the refinement: 0.929
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No