Information card for entry 4510390

Structure parameters

• Chemical name: brucinium N-(4-nitrobenzoyl)-L-alaninate 4.8-hydrate
• Formula: C33 H45.6 N4 O13.8
• Calculated formula: C33 H44.745 N4 O13.8
• Title of publication: Seventeen-Membered Water Cluster Resulting from Recognition of Solvated Anions on Brucinium Corrugated Layers
• Authors of publication: Białońska, Agata; Ciunik, Zbigniew
• Journal of publication: Crystal Growth & Design
• Year of publication: 2014
• Journal volume: 14
• Journal issue: 5
• Pages of publication: 2621
• a: 31.826 ± 0.006 Å
• b: 12.51 ± 0.003 Å
• c: 35.668 ± 0.003 Å
• α: 90°
• β: 104.98 ± 0.03°
• γ: 90°
• Cell volume: 13718 ± 5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.29
• Residual factor for significantly intense reflections: 0.0954
• Weighted residual factors for significantly intense reflections: 0.1553
• Weighted residual factors for all reflections included in the refinement: 0.2321
• Goodness-of-fit parameter for all reflections included in the refinement: 0.955
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No