Information card for entry 2108651

Structure parameters

• Common name: dimethyl sulfoxide trihydrate
• Chemical name: hexadeutero-dimethyl sulfoxide trideuterate
• Formula: C2 D12 O4 S
• Calculated formula: C2 D12 O4 S
• Title of publication: On the crystal structures and phase transitions of hydrates in the binary dimethyl sulfoxide‒water system
• Authors of publication: Fortes, A. D.; Ponsonby, J.; Kirichek, O.; García-Sakai, V.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 5
• a: 10.266194 ± 0.00003 Å
• b: 7.01113 ± 0.000021 Å
• c: 10.068968 ± 0.000029 Å
• α: 90°
• β: 101.503 ± 0.0002°
• γ: 90°
• Cell volume: 710.183 ± 0.004 ų
• Cell temperature: 195 K
• Ambient diffraction temperature: 195 K
• Ambient diffracton pressure: 10 kPa
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• RFsqd: 0.0824
• Goodness-of-fit parameter for all reflections: 1.39
• Method of determination: powder diffraction
• Diffraction radiation probe: neutron
• Diffraction radiation type: whitebeam
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No