Information card for entry 2015243

Structure parameters

• Chemical name: brucinium N-phthaloyl-β-alaninate 5.67-hydrate
• Formula: C34 H46.34 N3 O13.67
• Calculated formula: C34 H46.34 N3 O13.67
• Title of publication: Strychninium <i>N</i>-phthaloyl-β-alaninate <i>N</i>-phthaloyl-β-alanine and brucinium <i>N</i>-phthaloyl-β-alaninate 5.67-hydrate
• Authors of publication: Agata Białońska; Zbigniew Ciunik
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 4
• Pages of publication: o182 - o185
• a: 11.527 ± 0.002 Å
• b: 7.669 ± 0.0013 Å
• c: 19.5 ± 0.003 Å
• α: 90°
• β: 94.832 ± 0.014°
• γ: 90°
• Cell volume: 1717.7 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1504
• Residual factor for significantly intense reflections: 0.0776
• Weighted residual factors for significantly intense reflections: 0.0935
• Weighted residual factors for all reflections included in the refinement: 0.1143
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes