Information card for entry 2102617

Structure parameters

• Chemical name: L-Isoleucyl-L-isoleucine dihydrate
• Formula: C12 H28 N2 O5
• Calculated formula: C12 H28 N2 O5
• SMILES: O=C(N[C@@H]([C@@H](C)CC)C(=O)[O-])[C@@H]([NH3+])[C@@H](C)CC.O.O
• 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: 7.6341 ± 0.0003 Å
• b: 12.5335 ± 0.0006 Å
• c: 16.3923 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1568.45 ± 0.12 ų
• Cell temperature: 105 ± 2 K
• Ambient diffraction temperature: 105 ± 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: 0.0333
• Residual factor for significantly intense reflections: 0.0294
• Weighted residual factors for significantly intense reflections: 0.0782
• Weighted residual factors for all reflections included in the refinement: 0.0795
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No