Information card for entry 4517210

Structure parameters

• Formula: C36 H23 Br N2 O4 S2
• Calculated formula: C36 H23 Br N2 O4 S2
• SMILES: BrC12[C@@]34C(=O)N(C(=O)[C@]3(C(c3c1cccc3)c1ccccc21)SC1=C(C(=O)N(C1=O)Cc1ccccc1)S4)Cc1ccccc1.BrC12[C@]34C(=O)N(C(=O)[C@@]3(C(c3c1cccc3)c1ccccc21)SC1=C(C(=O)N(C1=O)Cc1ccccc1)S4)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: 29.953 ± 0.003 Å
• b: 22.96 ± 0.003 Å
• c: 8.559 ± 0.001 Å
• α: 90°
• β: 93.217 ± 0.008°
• γ: 90°
• Cell volume: 5876.9 ± 1.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173.15 K
• Number of distinct elements: 6
• 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: 0.1445
• Residual factor for significantly intense reflections: 0.0811
• Weighted residual factors for significantly intense reflections: 0.1911
• Weighted residual factors for all reflections included in the refinement: 0.2131
• Goodness-of-fit parameter for all reflections included in the refinement: 0.978
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No