Information card for entry 2102618

Structure parameters

• Chemical name: Ammonium L-Leucyl-L-Leucinate
• Formula: C12 H27 N3 O3
• Calculated formula: C12 H27 N3 O3
• SMILES: O=C(N[C@@H]([C@@H](C)CC)C(=O)[O-])[C@@H](N)[C@@H](C)CC.[NH4+]
• Title of publication: A crystallographic titration of the dipeptide <small>L</small>-isoleucyl-<small>L</small>-isoleucine
• Authors of publication: Görbitz, Carl Henrik
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 5
• Pages of publication: 569 - 577
• a: 6.7765 ± 0.0015 Å
• b: 9.718 ± 0.002 Å
• c: 11.882 ± 0.003 Å
• α: 81.58 ± 0.003°
• β: 80.484 ± 0.003°
• γ: 88.35 ± 0.003°
• Cell volume: 763.4 ± 0.3 ų
• Cell temperature: 105 ± 2 K
• Ambient diffraction temperature: 105 ± 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: 0.083
• Residual factor for significantly intense reflections: 0.0443
• Weighted residual factors for significantly intense reflections: 0.0928
• Weighted residual factors for all reflections included in the refinement: 0.108
• Goodness-of-fit parameter for all reflections included in the refinement: 0.983
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No