Information card for entry 7118633

Structure parameters

• Formula: C40.5 H40.5 Cl1.5 N4 O2 S4
• Calculated formula: C40 H40 N4 O2 S4
• 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: 12.8268 ± 0.0014 Å
• b: 13.2644 ± 0.0013 Å
• c: 24.5245 ± 0.0007 Å
• α: 96.008 ± 0.005°
• β: 95.267 ± 0.006°
• γ: 118.65 ± 0.011°
• Cell volume: 3593.1 ± 0.7 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1863
• Residual factor for significantly intense reflections: 0.1488
• Weighted residual factors for significantly intense reflections: 0.3777
• Weighted residual factors for all reflections included in the refinement: 0.4157
• Goodness-of-fit parameter for all reflections included in the refinement: 1.264
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No