Information card for entry 7209554

Structure parameters

• Formula: C18 H6 I2 N Ni2 S20
• Calculated formula: C18 H6 I2 N Ni2 S20
• SMILES: Ic1c[n+](cc(I)c1)C.[Ni]12(SC3SC(=S)SC=3S2)SC2SC(=S)SC=2S1.[Ni]12(SC3SC(=S)SC=3S2)SC2SC(=S)SC=2S1
• Title of publication: Supramolecular Ni(dmit)2 salts with halopyridinium cations -development of multifunctional molecular conductors with the use of competing supramolecular interactions
• Authors of publication: Kosaka, Yosuke; Yamamoto, Hiroshi M.; Tajima, Akiko; Nakao, Akiko; Cui, Hengbo; Kato, Reizo
• Journal of publication: CrystEngComm
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 16
• Pages of publication: 3200
• a: 14.347 ± 0.0007 Å
• b: 6.471 ± 0.0003 Å
• c: 76.54 ± 0.003 Å
• α: 90°
• β: 92.998 ± 0.004°
• γ: 90°
• Cell volume: 7096.2 ± 0.6 ų
• Cell temperature: 297 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 significantly intense reflections: 0.0635
• Weighted residual factors for all reflections included in the refinement: 0.1857
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No