Information card for entry 2007928

Structure parameters

• Formula: C14 H10 S8
• Calculated formula: C14 H10 S8
• SMILES: S1C2=C(SC1=C1SCCS1)CC1(SC=CS1)C2=C1SC=CS1
• Title of publication: 2'-(1,3-Dithiolan-2-ylidene)-4'-(1,3-dithiol-2-ylidene)spiro[1,3-dithiole-2,5'-(4'<i>H</i>-5',6'-dihydro-1',3'-dithiapentalene)], the Self-Condensation Product of an Extended Tetrathiafulvalene Derivative
• Authors of publication: Mézière, Cécile; Sallé, Marc; Fourmigué, Marc
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 12
• Pages of publication: 2005 - 2007
• a: 9.1055 ± 0.0008 Å
• b: 13.124 ± 0.002 Å
• c: 13.796 ± 0.003 Å
• α: 90°
• β: 92.429 ± 0.011°
• γ: 90°
• Cell volume: 1647.1 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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 all reflections: 0.14
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for all reflections: 0.108
• Weighted residual factors for all reflections included in the refinement: 0.086
• Goodness-of-fit parameter for all reflections: 1.013
• Goodness-of-fit parameter for all reflections included in the refinement: 1.116
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No