Information card for entry 4508320

Structure parameters

• Formula: C17 H7 Br N Ni2 S21
• Calculated formula: C17 H7 Br N Ni2 S21
• SMILES: Brc1[n+](csc1)CC.[Ni]12(SC3SC(=S)SC=3S1)SC1SC(=S)SC=1S2.[Ni]12(SC3SC(=S)SC=3S1)SC1SC(=S)SC=1S2
• Title of publication: Utilization of σ-Holes on Sulfur and Halogen Atoms for Supramolecular Cation···Anion Interactions in Bilayer Ni(dmit)2Anion Radical Salts
• Authors of publication: Kusamoto, Tetsuro; Yamamoto, Hiroshi M.; Kato, Reizo
• Journal of publication: Crystal Growth & Design
• Year of publication: 2013
• Journal volume: 13
• Journal issue: 10
• Pages of publication: 4533
• a: 8.4145 ± 0.0002 Å
• b: 32.4067 ± 0.0014 Å
• c: 6.561 ± 0.0001 Å
• α: 93.383 ± 0.005°
• β: 106.376 ± 0.004°
• γ: 89.798 ± 0.006°
• Cell volume: 1713.36 ± 0.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293.15 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.0318
• Weighted residual factors for all reflections included in the refinement: 0.0746
• Goodness-of-fit parameter for all reflections included in the refinement: 0.985
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No