Information card for entry 7246826

Structure parameters

• Formula: C30 H23 Br N2 O4 S2
• Calculated formula: C30 H23 Br N2 O4 S2
• Title of publication: Forced topochemistry of a solid-state Diels–Alder reaction by encapsulation in epoxy glue
• Authors of publication: Lau, T. A.; Khorasani, S.; Fernandes, M. A.
• Journal of publication: CrystEngComm
• Year of publication: 2023
• Journal volume: 25
• Journal issue: 28
• Pages of publication: 3988 - 3997
• a: 9.6809 ± 0.0003 Å
• b: 8.4899 ± 0.0003 Å
• c: 31.9397 ± 0.001 Å
• α: 90°
• β: 96.48 ± 0.001°
• γ: 90°
• Cell volume: 2608.35 ± 0.15 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0325
• Residual factor for significantly intense reflections: 0.0305
• Weighted residual factors for significantly intense reflections: 0.0754
• Weighted residual factors for all reflections included in the refinement: 0.0766
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No