Information card for entry 2102616

Structure parameters

• Chemical name: L-Isoleucyl-L-isoleucine L-Isoleucyl-L-isoleucinium nitrate acetonitrile solvate
• Formula: C13.8 H27.2 N3.4 O4.7
• Calculated formula: C13.812 H27.218 N3.399 O4.674
• 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: 16.2957 ± 0.0019 Å
• b: 23.426 ± 0.002 Å
• c: 9.5842 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3658.7 ± 0.6 ų
• Cell temperature: 105 ± 2 K
• Ambient diffraction temperature: 105 ± 2 K
• Number of distinct elements: 4
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.0545
• Residual factor for significantly intense reflections: 0.0472
• Weighted residual factors for significantly intense reflections: 0.1238
• Weighted residual factors for all reflections included in the refinement: 0.129
• Goodness-of-fit parameter for all reflections included in the refinement: 1.14
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No