Information card for entry 7229519

Structure parameters

• Formula: C24 H26 N2 O2 S2
• Calculated formula: C24 H26 N2 O2 S2
• SMILES: c12c3c(C(=S)N(C1=O)C(CC)CC)ccc1c3c(cc2)C(=S)N(C1=O)C(CC)CC
• 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: 8.7955 ± 0.0003 Å
• b: 9.477 ± 0.0004 Å
• c: 12.8838 ± 0.0005 Å
• α: 90°
• β: 92.537 ± 0.003°
• γ: 90°
• Cell volume: 1072.88 ± 0.07 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• 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: 0.0452
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.0998
• Weighted residual factors for all reflections included in the refinement: 0.1066
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No