Information card for entry 7229521

Structure parameters

• Formula: C31 H19 Cl3 N2 O2 S
• Calculated formula: C31 H19 Cl3 N2 O2 S
• SMILES: C(Cl)(Cl)Cl.c12cccc3cccc(c13)C(=O)N(C2=O)c1ccc(cc1)N1c2ccccc2Sc2ccccc12
• 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: 9.07634 ± 0.00015 Å
• b: 18.5416 ± 0.0005 Å
• c: 31.2516 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5259.33 ± 0.19 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0427
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.1005
• Weighted residual factors for all reflections included in the refinement: 0.1052
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.6889 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No