Information card for entry 7209950

Structure parameters

• Chemical name: brucinium N-(3-nitrobenzoy)-(D~0.55~L~0.45~)-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: 12.144 ± 0.003 Å
• b: 7.893 ± 0.002 Å
• c: 34.093 ± 0.005 Å
• α: 90°
• β: 90.63 ± 0.03°
• γ: 90°
• Cell volume: 3267.7 ± 1.3 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: 0.0909
• Residual factor for significantly intense reflections: 0.0828
• Weighted residual factors for significantly intense reflections: 0.2016
• Weighted residual factors for all reflections included in the refinement: 0.2066
• Goodness-of-fit parameter for all reflections included in the refinement: 1.172
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No