Information card for entry 7229516

Structure parameters

• Formula: C41 H34 Cl3 N3 O4 S
• Calculated formula: C41 H34 Cl3 N3 O4 S
• Title of publication: Thionated naphthalene diimides: tuneable chromophores for applications in photoactive dyads.
• Authors of publication: Pearce, Nicholas; Davies, E. Stephen; Horvath, Raphael; Pfeiffer, Constance R.; Sun, Xue-Zhong; Lewis, William; McMaster, Jonathan; George, Michael W.; Champness, Neil R.
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2018
• Journal volume: 20
• Journal issue: 2
• Pages of publication: 752 - 764
• a: 8.7193 ± 0.0003 Å
• b: 11.6007 ± 0.0004 Å
• c: 18.7861 ± 0.0009 Å
• α: 87.754 ± 0.003°
• β: 87.804 ± 0.003°
• γ: 78.925 ± 0.003°
• Cell volume: 1862.47 ± 0.13 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: 0.1121
• Residual factor for significantly intense reflections: 0.1021
• Weighted residual factors for significantly intense reflections: 0.3062
• Weighted residual factors for all reflections included in the refinement: 0.3289
• Goodness-of-fit parameter for all reflections included in the refinement: 1.409
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No