Information card for entry 8104543

Structure parameters

• Formula: C17 H14 Br4 N2 O5 S
• Calculated formula: C17 H14 Br4 N2 O5 S
• Title of publication: Crystal structure of benzothiazol-2-aminium 3,4,5,6-tetrabromo-2-(methoxycarbonyl)benzoate methanol monosolvate C~7~H~7~N~2~s~^+^.C~9~H~3~Br~4~O~4~^-^.CH~4~O~
• Authors of publication: Li, Jian
• Journal of publication: Zeitschrift fur Kristallographie - NCS
• Year of publication: 2012
• Pages of publication: 152
• a: 17.3522 ± 0.0017 Å
• b: 13.6891 ± 0.0011 Å
• c: 9.5605 ± 0.0008 Å
• α: 90°
• β: 101.638 ± 0.001°
• γ: 90°
• Cell volume: 2224.3 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.1024
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for significantly intense reflections: 0.0832
• Weighted residual factors for all reflections included in the refinement: 0.094
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No