Information card for entry 1546928

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: 5.1 ± 0.0004 Å
• b: 6.285 ± 0.0003 Å
• c: 5.4295 ± 0.0003 Å
• α: 85.815 ± 0.005°
• β: 114.456 ± 0.005°
• γ: 104.136 ± 0.005°
• Cell volume: 153.545 ± 0.018 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 1.36489
• Method of determination: powder diffraction
• Diffraction radiation type: Neutron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No