Information card for entry 4321011

Structure parameters

• Formula: C30 H26 N Ni3 O4 S30
• Calculated formula: C30 N3 Ni3 O4 S30
• SMILES: C12=C(SC(=S)S2)S[Ni]2(S1)SC1=C(SC(=S)S1)S2.[NH4+].N#CC.O1CCOCCOCCOCC1.[Ni]12(SC3=C(S1)SC(=S)S3)SC1=C(SC(=S)S1)S2.C12=C(SC(=S)S2)S[Ni]2(S1)SC1=C(SC(=S)S1)S2.N#CC
• Title of publication: M+(12-crown-4) Supramolecular Cations (M+= Na+, K+, Rb+, and NH4+) within Ni(2-thioxo-1,3-dithiole-4,5-dithiolate)2 Molecular Conductor
• Authors of publication: Tomoyuki Akutagawa; Tatsuo Hasegawa; Takayoshi Nakamura; Sadamu Takeda; Tamotsu Inabe; Ken-ichi Sugiura; Yoshiteru Sakata; Allan E. Underhill
• Journal of publication: Inorganic Chemistry
• Year of publication: 2000
• Journal volume: 39
• Pages of publication: 2645 - 2651
• a: 8.793 ± 0.007 Å
• b: 7.537 ± 0.006 Å
• c: 43.701 ± 0.005 Å
• α: 90°
• β: 94.19 ± 0.03°
• γ: 90°
• Cell volume: 2888 ± 3 ų
• Cell temperature: 296.2 K
• Number of distinct elements: 6
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/n 1
• Hall space group symbol: -P 2yac
• Residual factor for significantly intense reflections: 0.0516
• Weighted residual factors for significantly intense reflections: 0.0567
• Goodness-of-fit parameter for all reflections: 1.73
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No