Information card for entry 4507180

Structure parameters

• Chemical name: dibrucinium N-(3,5-dinitrobenzoyl)-DL-alaninate methanol 3-solvate
• Formula: C69 H82 N10 O25
• Calculated formula: C69 H82 N10 O25
• 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(NC(=O)c1cc(N(=O)=O)cc(N(=O)=O)c1)C.OC.OC
• Title of publication: Why Is the Resolution of Certain Racemic Modifications Inefficient? Formation of Diastereomeric Double Salts of Brucinium
• Authors of publication: Białońska, Agata; Ciunik, Zbigniew
• Journal of publication: Crystal Growth & Design
• Year of publication: 2013
• Journal volume: 13
• Journal issue: 1
• Pages of publication: 111
• a: 8.714 ± 0.002 Å
• b: 31.611 ± 0.005 Å
• c: 12.487 ± 0.003 Å
• α: 90°
• β: 92.04 ± 0.03°
• γ: 90°
• Cell volume: 3437.5 ± 1.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.071
• Residual factor for significantly intense reflections: 0.0477
• Weighted residual factors for significantly intense reflections: 0.0975
• Weighted residual factors for all reflections included in the refinement: 0.108
• Goodness-of-fit parameter for all reflections included in the refinement: 0.991
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No