Information card for entry 7246825

Structure parameters

• Formula: C30 H23 Br N2 O4 S2
• Calculated formula: C30 H23.0003 Br1.0003 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: 11.526 ± 0.001 Å
• b: 11.806 ± 0.0011 Å
• c: 12.2903 ± 0.0011 Å
• α: 63.453 ± 0.004°
• β: 78.22 ± 0.004°
• γ: 61.19 ± 0.003°
• Cell volume: 1310.8 ± 0.2 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1635
• Residual factor for significantly intense reflections: 0.1331
• Weighted residual factors for significantly intense reflections: 0.4123
• Weighted residual factors for all reflections included in the refinement: 0.4426
• Goodness-of-fit parameter for all reflections included in the refinement: 1.913
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No