Information card for entry 7118635

Structure parameters

• Formula: C40 H40 N4 O6
• Calculated formula: C40 H40 N4 O6
• SMILES: O=C1N(C(=O)c2cc(N3CCOCC3)c3c4c(c(N5CCOCC5)cc1c24)c1ccc2c4c(ccc3c14)C(=O)N(C2=O)CCCC)CCCC
• Title of publication: Thionated perylene diimides with intense absorbance in the near-IR.
• Authors of publication: Llewellyn, Ben A.; Davies, E. Stephen; Pfeiffer, Constance R.; Cooper, Mick; Lewis, William; Champness, Neil R.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2016
• Journal volume: 52
• Journal issue: 10
• Pages of publication: 2099 - 2102
• a: 12.7735 ± 0.0002 Å
• b: 8.3815 ± 0.0001 Å
• c: 32.1723 ± 0.0005 Å
• α: 90°
• β: 111.684 ± 0.001°
• γ: 90°
• Cell volume: 3200.66 ± 0.08 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0476
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.1236
• Weighted residual factors for all reflections included in the refinement: 0.1269
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No