Information card for entry 7061268

Structure parameters

• Formula: Cu H2 O5 S
• Calculated formula: Cu H2 O5 S
• Title of publication: The copper sulfate hydration cycle. Crystal structures of CuSO4 (Chalcocyanite), CuSO4·H2O (Poitevinite), CuSO4·3H2O (Bonattite) and CuSO4·5H2O (Chalcanthite) at low temperature using non-spherical atomic scattering factors
• Authors of publication: Ibrahim, Mukaila A.; Boeré, René T.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2022
• Journal volume: 46
• Journal issue: 12
• Pages of publication: 5479 - 5488
• a: 5.0281 ± 0.0005 Å
• b: 5.1502 ± 0.0005 Å
• c: 7.5607 ± 0.0009 Å
• α: 108.592 ± 0.012°
• β: 108.382 ± 0.012°
• γ: 91.359 ± 0.01°
• Cell volume: 174.41 ± 0.04 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0759
• Residual factor for significantly intense reflections: 0.0753
• Weighted residual factors for significantly intense reflections: 0.2174
• Weighted residual factors for all reflections included in the refinement: 0.2178
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0366
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No