Information card for entry 1572229

Structure parameters

• Formula: H1.999998 O1.000002
• Calculated formula: H2 O
• Title of publication: Hirshfeld atom refinement and dynamical refinement of hexagonal ice structure from electron diffraction data.
• Authors of publication: Chodkiewicz, Michał Leszek; Olech, Barbara; Jha, Kunal Kumar; Dominiak, Paulina Maria; Woźniak, Krzysztof
• Journal of publication: IUCrJ
• Year of publication: 2024
• Journal volume: 11
• Journal issue: 5
• a: 4.3815 ± 0.0013 Å
• b: 4.3815 ± 0.0013 Å
• c: 7.183 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 119.42 ± 0.08 ų
• Cell temperature: 81.15 K
• Ambient diffraction temperature: 81.15 K
• Number of distinct elements: 2
• Space group number: 194
• Hermann-Mauguin space group symbol: P 63/m m c
• Hall space group symbol: -P 6c 2c
• Residual factor for all reflections: 0.1657
• Residual factor for significantly intense reflections: 0.1434
• Weighted residual factors for significantly intense reflections: 0.1629
• Weighted residual factors for all reflections included in the refinement: 0.1656
• Goodness-of-fit parameter for significantly intense reflections: 7.3676
• Goodness-of-fit parameter for all reflections included in the refinement: 6.4507
• Diffraction radiation probe: electron
• Diffraction radiation wavelength: 0.0251 Å
• Diffraction radiation type: electron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No