Information card for entry 4507184

Structure parameters

• Chemical name: dibrucinium N-(3,5-dinitrobenzoyl)-DL-serinate 0.1-hydrate
• Formula: C66 H70.2 N10 O24.1
• Calculated formula: C66 H70 N10 O24.1
• 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: 13.994 ± 0.002 Å
• b: 32.022 ± 0.005 Å
• c: 13.811 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6188.9 ± 1.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.0729
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.0781
• Weighted residual factors for all reflections included in the refinement: 0.0909
• Goodness-of-fit parameter for all reflections included in the refinement: 0.906
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No