Information card for entry 7227007

Structure parameters

• Chemical name: (N,N'-Dibromo-5,5-dimethylhydantoin)(4-cyanopyridine)(1,2-dichloroethane)0.5
• Formula: C12 H12 Br2 Cl N4 O2
• Calculated formula: C12 H12 Br2 Cl N4 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: 8.6301 ± 0.0005 Å
• b: 7.7579 ± 0.0007 Å
• c: 23.769 ± 0.002 Å
• α: 90°
• β: 98.599 ± 0.004°
• γ: 90°
• Cell volume: 1573.5 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 12
• Hermann-Mauguin space group symbol: C 1 2/m 1
• Hall space group symbol: -C 2y
• Residual factor for all reflections: 0.0658
• Residual factor for significantly intense reflections: 0.0536
• Weighted residual factors for significantly intense reflections: 0.1346
• Weighted residual factors for all reflections included in the refinement: 0.1428
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No