Information card for entry 4517206

Structure parameters

• Formula: C32 H22 N2 O4 S2
• Calculated formula: C32 H22 N2 O4 S2
• SMILES: C12C(=O)N(C(=O)C=1SC1C(=O)N(C(=O)C=1S2)Cc1ccccc1)Cc1ccccc1.c12ccccc2cccc1
• 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: 25.9145 ± 0.0006 Å
• b: 6.7971 ± 0.0001 Å
• c: 17.1675 ± 0.0004 Å
• α: 90°
• β: 118.284 ± 0.001°
• γ: 90°
• Cell volume: 2662.91 ± 0.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173.15 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.057
• Residual factor for significantly intense reflections: 0.0338
• Weighted residual factors for significantly intense reflections: 0.0798
• Weighted residual factors for all reflections included in the refinement: 0.0876
• Goodness-of-fit parameter for all reflections included in the refinement: 0.981
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No