Information card for entry 2022801

Structure parameters

• Chemical name: (<i>R</i>,<i>R</i>)-4-Bromo-2-{4-[4-bromo-1-(4-toluenesulfonyl)-1<i>H</i>-pyrrol-2-yl]-1,3-dinitrobutan-2-yl}-1-(4-toluenesulfonyl)-1<i>H</i>-pyrrole
• Formula: C26 H24 Br2 N4 O8 S2
• Calculated formula: C26 H24 Br2 N4 O8 S2
• Title of publication: Structure of (R,R)-4-bromo-2-{4-[4-bromo-1-(4-toluenesulfonyl)-1H-pyrrol-2-yl]-1,3-dinitrobutan-2-yl}-1-(4-toluenesulfonyl)-1H-pyrrole, another ostensible by-product in the synthesis of geminal-dimethyl hydrodipyrrins
• Authors of publication: Sample, Harry C.; Twamley, Brendan; Senge, Mathias O.
• Journal of publication: Acta Crystallographica Section E Crystallographic Communications
• Year of publication: 2023
• Journal volume: 79
• Journal issue: 7
• a: 13.9764 ± 0.0007 Å
• b: 17.8228 ± 0.0009 Å
• c: 23.059 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5744 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0305
• Residual factor for significantly intense reflections: 0.0304
• Weighted residual factors for significantly intense reflections: 0.0795
• Weighted residual factors for all reflections included in the refinement: 0.0795
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes