Information card for entry 7229515

Structure parameters

• Formula: C30 H18 N2 S3
• Calculated formula: C30 H18 N2 S3
• SMILES: S=C1N(c2ccc(N3c4c(Sc5c3cccc5)cccc4)cc2)C(=S)c2c3c1cccc3ccc2
• 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: 12.36487 ± 0.00018 Å
• b: 9.88933 ± 0.00014 Å
• c: 9.81295 ± 0.00015 Å
• α: 90°
• β: 104.362 ± 0.0015°
• γ: 90°
• Cell volume: 1162.43 ± 0.03 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.0363
• Residual factor for significantly intense reflections: 0.0356
• Weighted residual factors for significantly intense reflections: 0.0952
• Weighted residual factors for all reflections included in the refinement: 0.0958
• Goodness-of-fit parameter for all reflections included in the refinement: 0.992
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No