Information card for entry 4321007

Structure parameters

• Formula: C40 H32 Na Ni4 O8 S40
• Calculated formula: C40 Na Ni4 O8 S40
• SMILES: C12S[Ni]3(SC=2SC(=S)S1)SC1SC(=S)SC=1S3.C12S[Ni]3(SC=2SC(=S)S1)SC1SC(=S)SC=1S3.[Na]123456([O]7CC[O]1CC[O]2CC[O]3CC7)[O]1CC[O]4CC[O]5CC[O]6CC1.C12=C(SC(=S)S2)S[Ni]2(S1)SC1=C(SC(=S)S1)S2.C12=C(SC(=S)S2)S[Ni]2(S1)SC1=C(SC(=S)S1)S2
• 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: 8.055 ± 0.006 Å
• b: 11.23 ± 0.01 Å
• c: 41.97 ± 0.01 Å
• α: 90°
• β: 91.63 ± 0.08°
• γ: 90°
• Cell volume: 3795 ± 5 ų
• Cell temperature: 296.2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.0755
• Weighted residual factors for significantly intense reflections: 0.0827
• Goodness-of-fit parameter for all reflections: 1.902
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No