Information card for entry 7241091

Structure parameters

• Formula: C5 H9 Br N4 O S
• Calculated formula: C5 H9 Br N4 O S
• SMILES: [Br-].S1c2n(C)nn[n+]2CC(O)C1
• Title of publication: 2-Mercaptoimidazolium halides: structural diversity, stability and spontaneous racemisation
• Authors of publication: Braun, Doris Elfriede; Lampl, Martin; Kahlenberg, Volker; Wurst, Klaus; Schottenberger, Herwig; Hummel, Michael; Griesser, Ulrich J.
• Journal of publication: CrystEngComm
• Year of publication: 2020
• a: 5.8057 ± 0.0003 Å
• b: 19.4234 ± 0.0011 Å
• c: 8.3009 ± 0.0005 Å
• α: 90°
• β: 102.153 ± 0.005°
• γ: 90°
• Cell volume: 915.08 ± 0.09 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0394
• Residual factor for significantly intense reflections: 0.0325
• Weighted residual factors for significantly intense reflections: 0.0846
• Weighted residual factors for all reflections included in the refinement: 0.0883
• Goodness-of-fit parameter for all reflections included in the refinement: 1.146
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No