Information card for entry 4517208

Structure parameters

• Formula: C36 H24 N2 O4 S2
• Calculated formula: C36 H24 N2 O4 S2
• SMILES: [C@@]123C(=O)N(C(=O)[C@@]1(C1c4c(C2c2c1cccc2)cccc4)SC1=C(C(=O)N(C1=O)Cc1ccccc1)S3)Cc1ccccc1
• Title of publication: Supramolecular Inhibition of [4 + 2] Diels‒Alder Reactions in Charge-Transfer Crystals
• Authors of publication: Botes, Delbert S.; Khorasani, Sanaz; Duminy, Welni; Levendis, Demetrius C.; Fernandes, Manuel A.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2019
• Journal volume: 20
• Journal issue: 1
• Pages of publication: 291
• a: 11.618 ± 0.004 Å
• b: 28.927 ± 0.009 Å
• c: 8.462 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2843.9 ± 1.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173.15 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.2474
• Residual factor for significantly intense reflections: 0.1167
• Weighted residual factors for significantly intense reflections: 0.1892
• Weighted residual factors for all reflections included in the refinement: 0.2372
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No