Information card for entry 7238131

Structure parameters

• Common name: L-Valyl-L-alanine acetonitrile solvate 0.85 hydrate
• Chemical name: L-Valyl-L-alanine acetonitrile solvate 0.85 hydrate
• Formula: C8.67 H17.57 N2.33 O3.29
• Calculated formula: C8.66667 H17.574 N2.33333 O3.287
• Title of publication: Monoclinic nanoporous crystal structures for l-valyl‒l-alanine acetonitrile solvate hydrate and l-valyl‒l-serine trifluoroethanol solvate
• Authors of publication: Görbitz, Carl Henrik
• Journal of publication: CrystEngComm
• Year of publication: 2005
• Journal volume: 7
• Journal issue: 111
• Pages of publication: 670
• a: 13.7281 ± 0.0005 Å
• b: 10.14 ± 0.0004 Å
• c: 13.8928 ± 0.0006 Å
• α: 90°
• β: 118.578 ± 0.001°
• γ: 90°
• Cell volume: 1698.3 ± 0.12 ų
• Cell temperature: 105 ± 2 K
• Ambient diffraction temperature: 105 ± 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: 0.0436
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.0928
• Weighted residual factors for all reflections included in the refinement: 0.0962
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No