Information card for entry 2108011

Structure parameters

• Common name: l-leucine at 300 K
• Chemical name: 2-amino-4-methylpentanoic acid
• Formula: C6 H13 N O2
• Calculated formula: C6 H13 N O2
• SMILES: C(=O)([O-])[C@@H]([NH3+])CC(C)C
• Title of publication: Accurate hydrogen parameters for the amino acid <small>L</small>-leucine
• Authors of publication: Binns, Jack; Parsons, Simon; McIntyre, Garry J.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 6
• Pages of publication: 885 - 892
• a: 9.606 ± 0.003 Å
• b: 5.324 ± 0.007 Å
• c: 14.666 ± 0.002 Å
• α: 90°
• β: 94.06 ± 0.03°
• γ: 90°
• Cell volume: 748.2 ± 1 ų
• Cell temperature: 300 K
• Ambient diffraction temperature: 300 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: 0.0818
• Residual factor for significantly intense reflections: 0.0582
• Weighted residual factors for significantly intense reflections: 0.1203
• Weighted residual factors for all reflections included in the refinement: 0.1341
• Goodness-of-fit parameter for all reflections included in the refinement: 1.102
• Diffraction radiation wavelength: 0.8 Å
• Diffraction radiation type: neutron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes