Information card for entry 7119952

Structure parameters

• Formula: C30 H23 Br N2 O4 S2
• Calculated formula: C30 H23 Br N2 O4 S2
• Title of publication: A synthetic co-crystal prepared by cooperative single-crystal-to-single-crystal solid-state Diels-Alder reaction.
• Authors of publication: Khorasani, S.; Fernandes, M. A.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2017
• Journal volume: 53
• Journal issue: 36
• Pages of publication: 4969 - 4972
• a: 9.6864 ± 0.0005 Å
• b: 8.4793 ± 0.0005 Å
• c: 31.9276 ± 0.0018 Å
• α: 90°
• β: 96.433 ± 0.004°
• γ: 90°
• Cell volume: 2605.8 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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: 0.0813
• Residual factor for significantly intense reflections: 0.0483
• Weighted residual factors for significantly intense reflections: 0.1084
• Weighted residual factors for all reflections included in the refinement: 0.1171
• Goodness-of-fit parameter for all reflections included in the refinement: 0.93
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No