Information card for entry 7118634

Structure parameters

• Formula: C41 H41 Cl3 N4 O2 S4
• Calculated formula: C41 H41 Cl3 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: 10.5929 ± 0.0005 Å
• b: 13.3915 ± 0.0008 Å
• c: 15.0416 ± 0.0008 Å
• α: 93.393 ± 0.005°
• β: 105.711 ± 0.005°
• γ: 107.519 ± 0.005°
• Cell volume: 1935.6 ± 0.2 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: 0.0738
• Residual factor for significantly intense reflections: 0.0605
• Weighted residual factors for significantly intense reflections: 0.1541
• Weighted residual factors for all reflections included in the refinement: 0.1664
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No