Information card for entry 4517201

Structure parameters

• Formula: C37 H26 N2 O4 S2
• Calculated formula: C37 H26 N2 O4 S2
• SMILES: C12C(=O)N(C(=O)C=1SC1=C(C(=O)N(C1=O)Cc1ccccc1)S2)Cc1ccccc1.c1c2ccccc2cc2ccc(cc12)C
• 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: 5.7858 ± 0.0003 Å
• b: 8.6281 ± 0.0004 Å
• c: 15.0315 ± 0.0007 Å
• α: 102.014 ± 0.002°
• β: 92.9 ± 0.002°
• γ: 92.926 ± 0.002°
• Cell volume: 731.55 ± 0.06 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173.15 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0396
• Residual factor for significantly intense reflections: 0.0347
• Weighted residual factors for significantly intense reflections: 0.0869
• Weighted residual factors for all reflections included in the refinement: 0.0921
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No