Information card for entry 7230855

Structure parameters

• Formula: C32 H26 Br2 N2 O2
• Calculated formula: C32 H26 Br2 N2 O2
• Title of publication: Varying the regiochemistry of a [2 + 2] cycloaddition reaction within isostructural hydrogen bonded cocrystals containing 4-stilbazole
• Authors of publication: Grobelny, Anna L.; Rath, Nigam P.; Groeneman, Ryan H.
• Journal of publication: CrystEngComm
• Year of publication: 2018
• Journal volume: 20
• Journal issue: 28
• Pages of publication: 3951
• a: 17.251 ± 0.002 Å
• b: 9.2852 ± 0.0011 Å
• c: 17.34 ± 0.002 Å
• α: 90°
• β: 97.35 ± 0.003°
• γ: 90°
• Cell volume: 2754.7 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.1206
• Residual factor for significantly intense reflections: 0.0693
• Weighted residual factors for significantly intense reflections: 0.1532
• Weighted residual factors for all reflections included in the refinement: 0.1735
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No