Information card for entry 2243088

Structure parameters

• Chemical name: 3-Methacrylamido-<i>N</i>,<i>N</i>,<i>N</i>-trimethylpropan-1-aminium 2-acrylamido-2-methylpropane-1-sulfonate
• Formula: C17 H33 N3 O5 S
• Calculated formula: C17 H33 N3 O5 S
• SMILES: C[N+](C)(C)CCCNC(=O)C(=C)C.O=S(=O)([O-])CC(C)(C)NC(=O)C=C
• Title of publication: The structure and Hirshfeld surface analysis of the salt 3-methacrylamido-<i>N</i>,<i>N</i>,<i>N</i>-trimethylpropan-1-aminium 2-acrylamido-2-methylpropane-1-sulfonate
• Authors of publication: Wickramasinhage, Ravindra N.; McAdam, C. John; Hanton, Lyall R.; Moratti, Stephen C.; Simpson, Jim
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 10
• Pages of publication: 1445 - 1451
• a: 17.5093 ± 0.0007 Å
• b: 7.8052 ± 0.0003 Å
• c: 30.3155 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4143 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0711
• Residual factor for significantly intense reflections: 0.0596
• Weighted residual factors for significantly intense reflections: 0.1581
• Weighted residual factors for all reflections included in the refinement: 0.1725
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes