Information card for entry 7209946

Structure parameters

• Chemical name: brucinium N-(3-nitrobenzoyl)-(D~0.84~L~0.16~)-threoninate ethanol solvate 0.79-hydrate
• Formula: C36 H45.61 N4 O11.81
• Calculated formula: C36 H45.588 N4 O11.794
• 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: 7.938 ± 0.002 Å
• b: 12.33 ± 0.003 Å
• c: 35.775 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3501.5 ± 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: 0.1631
• Residual factor for significantly intense reflections: 0.0888
• Weighted residual factors for significantly intense reflections: 0.1948
• Weighted residual factors for all reflections included in the refinement: 0.2306
• Goodness-of-fit parameter for all reflections included in the refinement: 0.834
• Diffraction radiation wavelength: 1.54175 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No