Information card for entry 7206539

Structure parameters

• Chemical name: L-alanine-d7
• Formula: C3 D7 N O2
• Calculated formula: C3 D7 N O2
• SMILES: [N+]([C@](C(=O)[O-])(C([2H])([2H])[2H])[2H])([2H])([2H])[2H]
• Title of publication: Alanine at 13.6 GPa and its pressure-induced amorphisation at 15 GPa
• Authors of publication: Funnell, Nicholas P.; Marshall, William G.; Parsons, Simon
• Journal of publication: CrystEngComm
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 19
• Pages of publication: 5841
• a: 5.18289 ± 0.00048 Å
• b: 11.194 ± 0.0012 Å
• c: 5.43875 ± 0.00053 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 315.54 ± 0.05 ų
• Cell temperature: 315 K
• Ambient diffraction temperature: 315 K
• Cell measurement pressure: 11.75 ± 0.02 kPa
• 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
• Goodness-of-fit parameter for all reflections: 1.32
• Method of determination: powder diffraction
• Diffraction radiation probe: neutron
• Diffraction radiation type: Neutron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No