Information card for entry 7203165

Structure parameters

• Chemical name: brucinium N-benzoyl-D-asparaginate trihydrate
• Formula: C34 H44 N4 O11
• Calculated formula: C34 H44 N4 O11
• Title of publication: When in the presence of the strong hydrogen bonds, the weak hydrogen bonds gain an importance
• Authors of publication: Białońska, Agata; Ciunik, Zbigniew
• Journal of publication: CrystEngComm
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 1
• Pages of publication: 66
• a: 7.8711 ± 0.0008 Å
• b: 12.4649 ± 0.0012 Å
• c: 33.044 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3242 ± 0.5 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: 0.1489
• Residual factor for significantly intense reflections: 0.0583
• Weighted residual factors for significantly intense reflections: 0.0722
• Weighted residual factors for all reflections included in the refinement: 0.0867
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No