Information card for entry 4330881

Structure parameters

• Formula: C19 H8 Br I N Ni2 S20
• Calculated formula: C19 H8 Br I N Ni2 S20
• SMILES: Ic1[n+](CC)cc(Br)cc1.[Ni]12(SC3SC(=S)SC=3S1)SC1SC(=S)SC=1S2.[Ni]12(SC3SC(=S)SC=3S1)SC1SC(=S)SC=1S2
• Title of publication: Bilayer Mott System Based on Ni(dmit)2 (dmit = 1,3-dithiole-2-thione-4,5-dithiolate) Anion Radicals: Two Isostructural Salts Exhibit Contrasting Magnetic Behavior
• Authors of publication: Tetsuro Kusamoto; Hiroshi M. Yamamoto; Naoya Tajima; Yugo Oshima; Satoshi Yamashita; Reizo Kato
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 11645 - 11654
• a: 7.4236 ± 0.0004 Å
• b: 39.197 ± 0.002 Å
• c: 6.4439 ± 0.0003 Å
• α: 94.175 ± 0.003°
• β: 112.764 ± 0.003°
• γ: 85.971 ± 0.003°
• Cell volume: 1722.61 ± 0.16 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.0636
• Weighted residual factors for all reflections included in the refinement: 0.1538
• Goodness-of-fit parameter for all reflections included in the refinement: 1.201
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No