Information card for entry 4310079

Structure parameters

• Formula: C14 H16 O2 S8
• Calculated formula: C14 H16 O2 S8
• SMILES: S(C)C1=C(SC)SC(S1)=C1SC(=C(S1)SC)SC(=C(C)\O)\C(=O)C
• Title of publication: Electroactive Ligands: The First Metal Complexes of Tetrathiafulvenyl-Acetylacetonate
• Authors of publication: Julien Massue; Nathalie Bellec; Stéphanie Chopin; Eric Levillain; Thierry Roisnel; Rodolphe Clérac; Dominique Lorcy
• Journal of publication: Inorganic Chemistry
• Year of publication: 2005
• Journal volume: 44
• Pages of publication: 8740 - 8748
• a: 8.2973 ± 0.0002 Å
• b: 15.7634 ± 0.0004 Å
• c: 15.8702 ± 0.0004 Å
• α: 90°
• β: 102.58 ± 0.001°
• γ: 90°
• Cell volume: 2025.89 ± 0.09 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• 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
• Residual factor for all reflections: 0.0574
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for significantly intense reflections: 0.1009
• Weighted residual factors for all reflections included in the refinement: 0.1132
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No