Information card for entry 4517200

Structure parameters

• Formula: C36 H24 N2 O4 S2
• Calculated formula: C36 H24 N2 O4 S2
• SMILES: C12C(=O)N(C(=O)C=2SC2C(=O)N(C(=O)C=2S1)Cc1ccccc1)Cc1ccccc1.c1c2ccccc2cc2ccccc12
• 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: 8.2671 ± 0.0003 Å
• b: 5.6879 ± 0.0002 Å
• c: 29.3755 ± 0.0013 Å
• α: 90°
• β: 93.901 ± 0.001°
• γ: 90°
• Cell volume: 1378.11 ± 0.09 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173.15 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0511
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.093
• Weighted residual factors for all reflections included in the refinement: 0.0993
• Goodness-of-fit parameter for all reflections included in the refinement: 1.109
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No