Information card for entry 7227011

Structure parameters

• Chemical name: (N,N'-Dibromo-5,5-dimethylhydantoin)(4-trifluoromethylpyridine)
• Formula: C11 H10 Br2 F3 N3 O2
• Calculated formula: C11 H10 Br2 F3 N3 O2
• Title of publication: Dibromohydantoins as halogen bond (XB) donors: a route toward the introduction of chirality in halogen bonded systems
• Authors of publication: Nicolas, Irène; Jeannin, Olivier; Pichon, Delphine; Fourmigué, Marc
• Journal of publication: CrystEngComm
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 48
• Pages of publication: 9325
• a: 9.4108 ± 0.0004 Å
• b: 7.9826 ± 0.0003 Å
• c: 19.9558 ± 0.001 Å
• α: 90°
• β: 97.418 ± 0.002°
• γ: 90°
• Cell volume: 1486.59 ± 0.11 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• 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: 0.0523
• Residual factor for significantly intense reflections: 0.0339
• Weighted residual factors for significantly intense reflections: 0.0928
• Weighted residual factors for all reflections included in the refinement: 0.1177
• Goodness-of-fit parameter for all reflections included in the refinement: 0.819
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No