Information card for entry 1552927

Structure parameters

• Formula: C23 H20 N2 O S
• Calculated formula: C23 H20 N2 O S
• SMILES: s1c(/C=C/2C(=O)c3c(C2=C(C#N)C#N)cccc3)ccc1CCCCCC
• Title of publication: Meta-analysis: the molecular organization of non-fullerene acceptors
• Authors of publication: Mondelli, Pierluigi; Boschetto, Gabriele; Horton, Peter N.; Tiwana, Priti; Skylaris, Chris-Kriton; Coles, Simon J.; Krompiec, Michal; Morse, Graham
• Journal of publication: Materials Horizons
• Year of publication: 2020
• Journal volume: 7
• Journal issue: 4
• Pages of publication: 1062 - 1072
• a: 7.7145 ± 0.0001 Å
• b: 10.865 ± 0.0002 Å
• c: 12.5062 ± 0.0003 Å
• α: 110.002 ± 0.002°
• β: 96.063 ± 0.002°
• γ: 104.29 ± 0.002°
• Cell volume: 933.52 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0294
• Residual factor for significantly intense reflections: 0.0292
• Weighted residual factors for significantly intense reflections: 0.076
• Weighted residual factors for all reflections included in the refinement: 0.0761
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No