Information card for entry 4507185

Structure parameters

• Chemical name: brucinium N-(3,5-dinitrobenzoyl)-D-serinate methanol 2.5-solvate
• Formula: C35.5 H45 N5 O14.5
• Calculated formula: C35.5 H45 N5 O14.5
• 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: 30.397 ± 0.004 Å
• b: 14.143 ± 0.003 Å
• c: 8.675 ± 0.002 Å
• α: 90°
• β: 105.45 ± 0.03°
• γ: 90°
• Cell volume: 3594.7 ± 1.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0306
• Residual factor for significantly intense reflections: 0.0289
• Weighted residual factors for significantly intense reflections: 0.076
• Weighted residual factors for all reflections included in the refinement: 0.0767
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No