Information card for entry 2006287

Structure parameters

• Formula: C10 D8 S8
• Calculated formula: C10 D8 S8
• SMILES: S1/C(=C2\SC3=C(S2)SC(C(S3)([2H])[2H])([2H])[2H])SC2=C1SC(C(S2)([2H])[2H])([2H])[2H]
• Title of publication: Isotopically Substituted Bis(ethylenedithio)tetrathiafulvalene at 15K by Time-of-Flight Neutron Diffraction
• Authors of publication: Dianna M. Young; Arthur J. Schultz; Aravinda M. Kini; Jack M. Williams
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 7
• Pages of publication: 961 - 963
• a: 6.661 ± 0.001 Å
• b: 13.652 ± 0.002 Å
• c: 15.613 ± 0.002 Å
• α: 90°
• β: 94.281 ± 0.002°
• γ: 90°
• Cell volume: 1415.8 ± 0.3 ų
• Cell temperature: 15 K
• Ambient diffraction temperature: 15 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.062
• Weighted residual factors for significantly intense reflections: 0.058
• Goodness-of-fit parameter for significantly intense reflections: 1.2
• Diffraction radiation probe: neutron
• Diffraction radiation type: Pulsedneutron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No