Information card for entry 2104212

Structure parameters

• Common name: thiophene
• Chemical name: deuterated thiophene
• Formula: C4 D4 S
• Calculated formula: C4 D4 S
• SMILES: s1c(c(c(c1[2H])[2H])[2H])[2H]
• Title of publication: Orientational ordering in the low-temperature stable phases of deuterated thiophene
• Authors of publication: Damay, F.; Rodríguez-Carvajal, J.; André, D.; Dunstetter, F.; Szwarc, H.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 5
• Pages of publication: 589 - 595
• a: 11.02171 ± 0.00018 Å
• b: 7.42951 ± 0.0001 Å
• c: 10.09755 ± 0.00018 Å
• α: 90°
• β: 89.989 ± 0.005°
• γ: 90°
• Cell volume: 826.85 ± 0.02 ų
• Cell temperature: 1.5 K
• Ambient diffraction temperature: 1.5 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Diffraction radiation probe: neutron
• Diffraction radiation wavelength: 2.45 Å
• Diffraction radiation type: Neutron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No