Information card for entry 7119945

Structure parameters

• Formula: C44 H32 Br2 N2 O4 S2
• Calculated formula: C44 H32 Br2 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: 8.5964 ± 0.0002 Å
• b: 9.7097 ± 0.0002 Å
• c: 11.6415 ± 0.0003 Å
• α: 94.704 ± 0.001°
• β: 111.769 ± 0.002°
• γ: 91.394 ± 0.001°
• Cell volume: 897.79 ± 0.04 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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: 0.0538
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.1196
• Weighted residual factors for all reflections included in the refinement: 0.1284
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No