Information card for entry 2003104

Structure parameters

• Chemical name: L-Isoleucine:D-Leucine
• Formula: C12 H26 N2 O4
• Calculated formula: C12 H26 N2 O4
• SMILES: O=C([O-])[C@@H]([NH3+])[C@@H](C)CC.[O-]C(=O)[C@H]([NH3+])CC(C)C
• Title of publication: Molecular aggregation in crystalline 1:1 complexes of hydrophobic <small>D</small>- and <small>L</small>-amino acids. I. The <small>L</small>-isoleucine series
• Authors of publication: Dalhus, Bjørn; Görbitz, Carl Henrik
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 3
• Pages of publication: 424 - 431
• a: 5.1933 ± 0.0003 Å
• b: 5.4064 ± 0.0003 Å
• c: 13.6968 ± 0.0007 Å
• α: 91.516 ± 0.002°
• β: 98.603 ± 0.002°
• γ: 110.376 ± 0.002°
• Cell volume: 355.16 ± 0.03 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0665
• Residual factor for significantly intense reflections: 0.0526
• Weighted residual factors for all reflections: 0.134
• Weighted residual factors for significantly intense reflections: 0.1181
• Goodness-of-fit parameter for all reflections: 1.119
• Goodness-of-fit parameter for significantly intense reflections: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No