Information card for entry 1552928

Structure parameters

• Formula: C66 H66 N4 O2 S2
• Calculated formula: C66 H66 N4 O2 S2
• SMILES: C1(=O)/C(C(c2c1cccc2)=C(C#N)C#N)=C\c1sc2c(c1)C(c1c2cc2c(c3sc(/C=C/4C(=O)c5c(C4=C(C#N)C#N)cccc5)cc3C2(CCCCCC)CCCCCC)c1)(CCCCCC)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: 8.6679 ± 0.0004 Å
• b: 12.5073 ± 0.0007 Å
• c: 13.5784 ± 0.0006 Å
• α: 72.096 ± 0.004°
• β: 75.545 ± 0.004°
• γ: 88.839 ± 0.004°
• Cell volume: 1353.88 ± 0.12 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: 0.064
• Residual factor for significantly intense reflections: 0.0545
• Weighted residual factors for significantly intense reflections: 0.1441
• Weighted residual factors for all reflections included in the refinement: 0.1508
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No