Information card for entry 4002848

Structure parameters

• Formula: C144 H106 N2 O4
• Calculated formula: C144 H106 N2 O4
• SMILES: C1(=O)c2c3c4c(ccc3C(=O)N1c1c(cc(cc1c1ccc(cc1)C(c1ccccc1)(c1ccccc1)c1ccccc1)CCCC)c1ccc(cc1)C(c1ccccc1)(c1ccccc1)c1ccccc1)c1ccc3C(=O)N(C(=O)c5ccc(c4cc2)c1c35)c1c(cc(cc1c1ccc(cc1)C(c1ccccc1)(c1ccccc1)c1ccccc1)CCCC)c1ccc(cc1)C(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Highly Fluorescent Molecularly Insulated Perylene Diimides: Effect of Concentration on Photophysical Properties
• Authors of publication: Zhang, Bolong; Soleimaninejad, Hamid; Jones, David J.; White, Jonathan M.; Ghiggino, Kenneth P.; Smith, Trevor A.; Wong, Wallace W. H.
• Journal of publication: Chemistry of Materials
• Year of publication: 2017
• Journal volume: 29
• Journal issue: 19
• Pages of publication: 8395
• a: 9.5089 ± 0.0006 Å
• b: 16.5114 ± 0.001 Å
• c: 18.4177 ± 0.0011 Å
• α: 96.813 ± 0.005°
• β: 99.765 ± 0.005°
• γ: 93.246 ± 0.005°
• Cell volume: 2820.9 ± 0.3 ų
• Cell temperature: 130 ± 0.1 K
• Ambient diffraction temperature: 130 ± 0.1 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: 0.0928
• Residual factor for significantly intense reflections: 0.0708
• Weighted residual factors for significantly intense reflections: 0.1955
• Weighted residual factors for all reflections included in the refinement: 0.2168
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No