Information card for entry 1546931

Structure parameters

• Chemical name: zeta-glycine-d5
• Formula: C2 D5 N O2
• Calculated formula: C2 D5 N O2
• SMILES: [N+](C(C(=O)[O-])([2H])[2H])([2H])([2H])[2H]
• Title of publication: ζ-Glycine: insight into the mechanism of a polymorphic phase transition
• Authors of publication: Bull, Craig L.; Flowitt-Hill, Giles; de Gironcoli, Stefano; Küçükbenli, Emine; Parsons, Simon; Pham, Cong Huy; Playford, Helen Y.; Tucker, Matthew G.
• Journal of publication: IUCrJ
• Year of publication: 2017
• Journal volume: 4
• Journal issue: 5
• Pages of publication: 569 - 574
• a: 5.1029 ± 0.0016 Å
• b: 6.345 ± 0.0012 Å
• c: 5.4331 ± 0.0018 Å
• α: 85.91 ± 0.03°
• β: 114.26 ± 0.03°
• γ: 103.55 ± 0.03°
• Cell volume: 155.85 ± 0.09 ų
• Cell temperature: 290 K
• Ambient diffraction temperature: 290 K
• Cell measurement pressure: 0 kPa
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: I 1
• Hall space group symbol: I 1
• Goodness-of-fit parameter for all reflections: 0.977798
• Method of determination: powder diffraction
• Diffraction radiation type: Neutron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No