Information card for entry 4513086

Structure parameters

• Formula: C4 H9.82 N1.82 O4.18
• Calculated formula: C4 H9.8185 N1.8185 O4.1815
• Title of publication: Design of Pyroelectric Mixed Crystals Having a Varying Degree of Polarity: Thel-Asparagine·H2O/l-Aspartic Acid System
• Authors of publication: Belitzky, A.; Weissbuch, I.; Posner-Diskin, Y.; Lahav, M.; Lubomirsky, I.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2015
• Journal volume: 15
• Journal issue: 5
• Pages of publication: 2445
• a: 9.7862 ± 0.0017 Å
• b: 5.5668 ± 0.0009 Å
• c: 11.706 ± 0.002 Å
• α: 90°
• β: 90.048 ± 0.009°
• γ: 90°
• Cell volume: 637.72 ± 0.19 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0334
• Residual factor for significantly intense reflections: 0.0306
• Weighted residual factors for significantly intense reflections: 0.077
• Weighted residual factors for all reflections included in the refinement: 0.0788
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No