Information card for entry 7227009

Structure parameters

• Chemical name: (N,N'-Dibromo-5,5-dimethylhydantoin)(methylisonicotinate)
• Formula: C12 H13 Br2 N3 O4
• Calculated formula: C12 H13 Br2 N3 O4
• 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: 6.1692 ± 0.0008 Å
• b: 7.97 ± 0.001 Å
• c: 15.743 ± 0.002 Å
• α: 88.236 ± 0.005°
• β: 81.458 ± 0.005°
• γ: 85.411 ± 0.005°
• Cell volume: 762.88 ± 0.17 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.072
• Residual factor for significantly intense reflections: 0.0559
• Weighted residual factors for significantly intense reflections: 0.1645
• Weighted residual factors for all reflections included in the refinement: 0.1774
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No