Information card for entry 4507181

Structure parameters

• Chemical name: dibrucinium N-(3,5-dinitrobenzoyl)-DL-alaninate 5.75-hydrate
• Formula: C66 H81.5 N10 O27.75
• Calculated formula: C65.994 H79.437 N9.999 O27.715
• 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: 8.49 ± 0.002 Å
• b: 12.588 ± 0.003 Å
• c: 32.933 ± 0.005 Å
• α: 90°
• β: 94.56 ± 0.03°
• γ: 90°
• Cell volume: 3508.5 ± 1.3 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: 0.1288
• Residual factor for significantly intense reflections: 0.0674
• Weighted residual factors for significantly intense reflections: 0.1472
• Weighted residual factors for all reflections included in the refinement: 0.1682
• Goodness-of-fit parameter for all reflections included in the refinement: 0.931
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No