Information card for entry 1552933

Structure parameters

• Formula: C27 H22 N2 O S
• Calculated formula: C27 H22 N2 O S
• SMILES: s1c(ccc1/C=C1\C(=O)c2c(C1=C(C#N)C#N)cc1ccccc1c2)CCCCCC
• 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: 4.8299 ± 0.0002 Å
• b: 24.008 ± 0.0005 Å
• c: 17.9904 ± 0.0003 Å
• α: 90°
• β: 91.295 ± 0.002°
• γ: 90°
• Cell volume: 2085.57 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0611
• Residual factor for significantly intense reflections: 0.0531
• Weighted residual factors for significantly intense reflections: 0.1424
• Weighted residual factors for all reflections included in the refinement: 0.1478
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No