Information card for entry 7210336

Structure parameters

• Chemical name: brucinium N-(3,5-dinitrobenzoyl)-D-asparaginate ethanol solvate hydrate
• Formula: C36 H44 N6 O14
• Calculated formula: C36 H43.9998 N6 O14
• Title of publication: Spontaneous racemic resolution ‒ towards control of molecular recognition nature
• Authors of publication: Białońska, Agata; Ciunik, Zbigniew
• Journal of publication: CrystEngComm
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 33
• Pages of publication: 6448
• a: 12.358 ± 0.003 Å
• b: 8.354 ± 0.002 Å
• c: 18.078 ± 0.002 Å
• α: 90°
• β: 101.94 ± 0.03°
• γ: 90°
• Cell volume: 1826 ± 0.7 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: 0.1125
• Residual factor for significantly intense reflections: 0.0766
• Weighted residual factors for significantly intense reflections: 0.1959
• Weighted residual factors for all reflections included in the refinement: 0.212
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No