Information card for entry 7209799

Structure parameters

• Formula: C4 H5 Br N2 S
• Calculated formula: C4 H5 Br N2 S
• SMILES: [nH]1c(=S)[nH+]ccc1.[Br-]
• Title of publication: The impact of the anion size on the crystal packing in 2-mercaptopyrimidine halides; isostructurality and polymorphism
• Authors of publication: Owczarzak, Anita M.; Kourkoumelis, Nikolaos; Hadjikakou, Sotiris K.; Kubicki, Maciej
• Journal of publication: CrystEngComm
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 18
• Pages of publication: 3607
• a: 11.5502 ± 0.0003 Å
• b: 8.6872 ± 0.0004 Å
• c: 13.6237 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1366.99 ± 0.09 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0244
• Residual factor for significantly intense reflections: 0.0235
• Weighted residual factors for significantly intense reflections: 0.0632
• Weighted residual factors for all reflections included in the refinement: 0.0641
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No