Information card for entry 4300218

Structure parameters

• Formula: C18 H26 K N2 Ni O4 S10
• Calculated formula: C18 K N2 Ni O4 S10
• SMILES: [K]12345[O]6CC[O]1CC[NH]2CC[O]3CC[O]4CC[NH]5CC6.[Ni]12(SC3=C(S1)SC(=S)S3)SC1=C(SC(=S)S1)S2
• Title of publication: One-Dimensional Antiferromagnetic Chain in [Ni(dmit)2]- Salts of [K+ or Rb+(4,13-diaza-18-crown-6)] Supramolecular Cation
• Authors of publication: Nobuhiro Takamatsu; Tomoyuki Akutagawa; Tatsuo Hasegawa; Takayoshi Nakamura; Tamotsu Inabe; Wataru Fujita; Kunio Awaga
• Journal of publication: Inorganic Chemistry
• Year of publication: 2000
• Journal volume: 39
• Pages of publication: 870 - 871
• a: 8.92 ± 0.003 Å
• b: 10.911 ± 0.002 Å
• c: 8.373 ± 0.001 Å
• α: 106.86 ± 0.01°
• β: 97.37 ± 0.02°
• γ: 92.28 ± 0.02°
• Cell volume: 770.9 ± 0.3 ų
• Cell temperature: 296.2 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: 0.0425
• Weighted residual factors for significantly intense reflections: 0.0461
• Goodness-of-fit parameter for all reflections: 1.084
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No