Information card for entry 4507186

Structure parameters

• Chemical name: brucinium N-(3,5-dinitrobenzoyl)-L-serinate 3.88-hydrate
• Formula: C33 H42.77 N5 O15.89
• Calculated formula: C33 H42.7655 N5 O15.8825
• 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: 12.212 ± 0.003 Å
• b: 14.727 ± 0.003 Å
• c: 38.569 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6936 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1533
• Residual factor for significantly intense reflections: 0.0724
• Weighted residual factors for significantly intense reflections: 0.1554
• Weighted residual factors for all reflections included in the refinement: 0.1938
• Goodness-of-fit parameter for all reflections included in the refinement: 0.807
• Diffraction radiation wavelength: 1.54175 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No