Information card for entry 5000039

Structure parameters

• Chemical name: Calcium sulfate dihydrate
• Mineral name: Gypsum
• Formula: Ca H4 O6 S
• Calculated formula: Ca H4 O6 S
• SMILES: [Ca]([OH2])[OH2].S(=O)(=O)([O-])[O-]
• Title of publication: A refinement of the crystal structure of gypsum CaSO~4~.2H~2~O
• Authors of publication: Cole, W. F.; Lancucki, C. J.
• Journal of publication: Acta Crystallographica, Section B: Structural Crystallography and Crystal Chemistry
• Year of publication: 1974
• Journal volume: 30
• Journal issue: 4
• Pages of publication: 921 - 929
• a: 5.67 ± 0.002 Å
• b: 15.201 ± 0.002 Å
• c: 6.533 ± 0.002 Å
• α: 90°
• β: 118.6 ± 0.07°
• γ: 90°
• Cell volume: 494.4 ų
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/c 1
• Hall space group symbol: -I 2yc
• Residual factor for all reflections: 0.011
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No