Information card for entry 7229518

Structure parameters

• Formula: C40 H33 N3 O S4
• Calculated formula: C40 H33 N3 O S4
• SMILES: c12ccc3c4c(ccc(c14)C(=S)N(C2=S)c1ccc(cc1)N1c2ccccc2Sc2ccccc12)C(=S)N(C3=O)CCCCCCCC
• 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: 27.433 ± 0.0009 Å
• b: 14.3097 ± 0.0004 Å
• c: 8.5187 ± 0.0003 Å
• α: 90°
• β: 93.32 ± 0.003°
• γ: 90°
• Cell volume: 3338.47 ± 0.19 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.0388
• Residual factor for significantly intense reflections: 0.0357
• Weighted residual factors for significantly intense reflections: 0.0921
• Weighted residual factors for all reflections included in the refinement: 0.094
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.6889 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No