Information card for entry 4507182

Structure parameters

• Common name: brucinium N-(3,5-dinitrobenzoyl)-D-alaninate methanol 0.83-solvate 2.17-hydrate
• Formula: C33.84 H42.67 N5 O14
• Calculated formula: C33.836 H42.672 N5 O14
• Title of publication: Why Is the Resolution of Certain Racemic Modifications Inefficient? Formation of Diastereomeric Double Salts of Brucinium
• Authors of publication: Białońska, Agata; Ciunik, Zbigniew
• Journal of publication: Crystal Growth & Design
• Year of publication: 2013
• Journal volume: 13
• Journal issue: 1
• Pages of publication: 111
• a: 8.713 ± 0.002 Å
• b: 12.556 ± 0.003 Å
• c: 32.959 ± 0.006 Å
• α: 90°
• β: 92.74 ± 0.03°
• γ: 90°
• Cell volume: 3601.6 ± 1.4 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: 0.2364
• Residual factor for significantly intense reflections: 0.0693
• Weighted residual factors for significantly intense reflections: 0.1295
• Weighted residual factors for all reflections included in the refinement: 0.1707
• Goodness-of-fit parameter for all reflections included in the refinement: 0.855
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No