Information card for entry 7209944

Structure parameters

• Chemical name: brucinium N-(3-nitrobenzoyl)-(D~0.54~L~0.46~)-alaninate methanol disolvate
• Formula: C35 H44 N4 O11
• Calculated formula: C35 H44 N4 O11
• Title of publication: Solid solutions of quasi-isomorphous diastereomeric salts ‒ kinetics versus thermodynamics
• Authors of publication: Białońska, Agata; Ciunik, Zbigniew
• Journal of publication: CrystEngComm
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 28
• Pages of publication: 5681
• a: 7.936 ± 0.002 Å
• b: 12.2 ± 0.003 Å
• c: 34.428 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3333.3 ± 1.4 ų
• Cell temperature: 80 ± 2 K
• Ambient diffraction temperature: 80 ± 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: 0.1684
• Residual factor for significantly intense reflections: 0.0993
• Weighted residual factors for significantly intense reflections: 0.181
• Weighted residual factors for all reflections included in the refinement: 0.2168
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No