Information card for entry 4310080

Structure parameters

• Formula: C38 H40 N2 Ni O4 S16
• Calculated formula: C38 H40 N2 Ni O4 S16
• SMILES: c1cccc[n]1[Ni]12([O]=C(C(=C(C)O1)SC1=C(SC)SC(=C3SC(=C(S3)SC)SC)S1)C)([n]1ccccc1)[O]=C(C(=C(C)O2)SC1=C(SC)SC(=C2SC(=C(S2)SC)SC)S1)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: 19.953 ± 0.005 Å
• b: 9.397 ± 0.005 Å
• c: 28.325 ± 0.005 Å
• α: 90°
• β: 107.37 ± 0.005°
• γ: 90°
• Cell volume: 5069 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0625
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for significantly intense reflections: 0.0971
• Weighted residual factors for all reflections included in the refinement: 0.1092
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No