Information card for entry 7209956

Structure parameters

• Chemical name: brucinium N-(3-nitrobenzoy)-(D~0.57~L~0.43~)-alaninate butan-1,4-diol solvate
• Formula: C37 H46 N4 O11
• Calculated formula: C37 H46 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: 7.906 ± 0.002 Å
• b: 12.047 ± 0.003 Å
• c: 35.802 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3409.9 ± 1.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.2015
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.0602
• Weighted residual factors for all reflections included in the refinement: 0.0831
• Goodness-of-fit parameter for all reflections included in the refinement: 0.756
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No