Information card for entry 7241088

Structure parameters

• Formula: C7 H11 Br N2 O S
• Calculated formula: C7 H11 Br N2 O S
• 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: 11.2359 ± 0.0002 Å
• b: 14.902 ± 0.0002 Å
• c: 12.3361 ± 0.0003 Å
• α: 90°
• β: 111.221 ± 0.001°
• γ: 90°
• Cell volume: 1925.46 ± 0.06 ų
• Cell temperature: 233 ± 2 K
• Ambient diffraction temperature: 233 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.032
• Residual factor for significantly intense reflections: 0.0289
• Weighted residual factors for significantly intense reflections: 0.0737
• Weighted residual factors for all reflections included in the refinement: 0.0762
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No