Information card for entry 7205348

Structure parameters

• Common name: brucinium N-(4-nitrobenzoyl)-D-asparaginate methanol disolvate 0.73-hydrate
• Chemical name: brucinium N-(4-nitrobenzoyl)-D-asparaginate methanol disolvate 0.73-hydrate
• Formula: C36 H46.45 N5 O12.73
• Calculated formula: C36 H46.454 N5 O12.727
• 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: 7.979 ± 0.002 Å
• b: 19.404 ± 0.003 Å
• c: 22.853 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3538.2 ± 1.2 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: 0.0655
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for significantly intense reflections: 0.0921
• Weighted residual factors for all reflections included in the refinement: 0.097
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No