Information card for entry 7011777

Structure parameters

• Formula: C17 H11 Ni2 O S20 Te
• Calculated formula: C17 H11 Ni2 O S20 Te
• SMILES: [Te]1(CCOCC1)C.[Ni]12(SC3SC(=S)SC=3S1)SC1SC(=S)SC=1S2.[Ni]12(SC3SC(=S)SC=3S2)SC2SC(=S)SC=2S1
• Title of publication: Unique structural and physical properties of Ni(dmit)2 anion radical salts characterized by short Te???S contacts (dmit = 1,3-dithiole-2-thione-4,5-dithiolate)
• Authors of publication: Fujiwara, Masahiro; Kato, Reizo
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 2002
• Journal issue: 19
• Pages of publication: 3763
• a: 12.093 ± 0.006 Å
• b: 37.163 ± 0.009 Å
• c: 7.716 ± 0.007 Å
• α: 90°
• β: 105.51 ± 0.05°
• γ: 90°
• Cell volume: 3341 ± 4 ų
• Cell temperature: 273.2 K
• Number of distinct elements: 6
• 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: 0.0811
• Weighted residual factors for all reflections included in the refinement: 0.1261
• Goodness-of-fit parameter for all reflections included in the refinement: 1.992
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No