Information card for entry 4510389

Structure parameters

• Chemical name: brucinium N-(4-nitrobenzoyl)-D-alaninate methanol disolvate
• Formula: C35 H44 N4 O11
• Calculated formula: C35 H44 N4 O11
• SMILES: O1[C@H]2CC(=O)N3c4cc(OC)c(OC)cc4[C@]45[C@@H]3[C@H]2[C@@H]2C(=CC1)C[NH+](CC4)[C@H]5C2.[O-]C(=O)[C@H](NC(=O)c1ccc(N(=O)=O)cc1)C.OC.OC
• 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: 7.668 ± 0.002 Å
• b: 12.341 ± 0.003 Å
• c: 35.548 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3363.9 ± 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: 0.1049
• Residual factor for significantly intense reflections: 0.0587
• Weighted residual factors for significantly intense reflections: 0.1068
• Weighted residual factors for all reflections included in the refinement: 0.1273
• Goodness-of-fit parameter for all reflections included in the refinement: 0.975
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No