Information card for entry 7205349

Structure parameters

• Common name: brucinium N-(4-nitrobenzoyl)-L-asparaginate methanol trisolvate
• Chemical name: brucinium N-(4-nitrobenzoyl)-L-asparaginate methanol trisolvate
• Formula: C37 H49 N5 O13
• Calculated formula: C37 H49 N5 O13
• Title of publication: When a host becomes a guest—competition between decreasing hydrophobic spaces and supramolecular synthon propagation
• Authors of publication: Białońska, Agata; Ciunik, Zbigniew
• Journal of publication: CrystEngComm
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 3
• Pages of publication: 967
• a: 7.605 ± 0.002 Å
• b: 21.238 ± 0.005 Å
• c: 23.666 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3822.4 ± 1.6 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: 0.0845
• Residual factor for significantly intense reflections: 0.0711
• Weighted residual factors for significantly intense reflections: 0.154
• Weighted residual factors for all reflections included in the refinement: 0.1599
• Goodness-of-fit parameter for all reflections included in the refinement: 1.197
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No