Information card for entry 1567349

Structure parameters

• Formula: H2 O
• Calculated formula: H2 O
• Title of publication: Accurate crystal structure of ice VI from X-ray diffraction with Hirshfeld atom refinement
• Authors of publication: Chodkiewicz, Michal L.; Gajda, Roman; Lavina, Barbara; Tkachev, Sergey; Prakapenka, Vitali B.; Dera, Przemyslaw; Wozniak, Krzysztof
• Journal of publication: IUCrJ
• Year of publication: 2022
• Journal volume: 9
• Journal issue: 5
• a: 6.1711 ± 0.0003 Å
• b: 6.1711 ± 0.0003 Å
• c: 5.6747 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 216.11 ± 0.02 ų
• Cell temperature: 293 ± 3 K
• Ambient diffraction temperature: 293 ± 3 K
• Number of distinct elements: 2
• Space group number: 137
• Hermann-Mauguin space group symbol: P 42/n m c :2
• Hall space group symbol: -P 4ac 2a
• Residual factor for all reflections: 0.0207
• Residual factor for significantly intense reflections: 0.02
• Weighted residual factors for significantly intense reflections: 0.0593
• Weighted residual factors for all reflections included in the refinement: 0.0596
• Goodness-of-fit parameter for all reflections included in the refinement: 1.3806
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.50014 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No