Information card for entry 7228697

Structure parameters

• Formula: C H Br0 Cl0.02 N O S0.02
• Calculated formula: C1.41935 H3.85677 Br0.129032 N0.258065 O0.597355 S0.129032
• Title of publication: An introduction to zwitterionic salts
• Authors of publication: Blesic, Marijana; Gilmore, Brendan F.; Holbrey, John D.; Jacquemin, Johan; Level, Gaelle; Nockemann, Peter; Stella, Lorenzo
• Journal of publication: Green Chem.
• Year of publication: 2017
• a: 24.0379 ± 0.0003 Å
• b: 8.6157 ± 0.0001 Å
• c: 16.3926 ± 0.0002 Å
• α: 90°
• β: 99.7 ± 0.001°
• γ: 90°
• Cell volume: 3346.43 ± 0.07 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• 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: 0.0326
• Residual factor for significantly intense reflections: 0.0326
• Weighted residual factors for significantly intense reflections: 0.0809
• Weighted residual factors for all reflections included in the refinement: 0.0809
• Goodness-of-fit parameter for all reflections included in the refinement: 1.182
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No