Information card for entry 4513087

Structure parameters

• Formula: C4 H9.83 N1.83 O4.17
• Calculated formula: C4 H9.8265 N1.8265 O4.1735
• 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: 5.5668 ± 0.0009 Å
• b: 9.7862 ± 0.0017 Å
• c: 11.706 ± 0.002 Å
• α: 90.048 ± 0.009°
• β: 90.12 ± 0.008°
• γ: 90.323 ± 0.008°
• Cell volume: 637.71 ± 0.19 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0372
• Residual factor for significantly intense reflections: 0.0323
• Weighted residual factors for significantly intense reflections: 0.0792
• Weighted residual factors for all reflections included in the refinement: 0.0822
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No