Information card for entry 4349286

Structure parameters

• Formula: C10 N4 Ni2 S8
• Calculated formula: C10 N4 Ni2 S8
• SMILES: C12=[S][Ni]3(Sc4c(S3)nccn4)SC1=[S][Ni]1(Sc3c(nccn3)S1)S2
• Title of publication: An Electrically Conductive Single-Component Donor-Acceptor-Donor Aggregate with Hydrogen-Bonding Lattice.
• Authors of publication: Hayashi, Mikihiro; Otsubo, Kazuya; Maesato, Mitsuhiko; Komatsu, Tokutaro; Sugimoto, Kunihisa; Fujiwara, Akihiko; Kitagawa, Hiroshi
• Journal of publication: Inorganic chemistry
• Year of publication: 2016
• Journal volume: 55
• Journal issue: 24
• Pages of publication: 13027 - 13034
• a: 3.95 ± 0.003 Å
• b: 10.125 ± 0.007 Å
• c: 13.144 ± 0.009 Å
• α: 101.311 ± 0.008°
• β: 90.999 ± 0.008°
• γ: 94.437 ± 0.008°
• Cell volume: 513.6 ± 0.6 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0986
• Residual factor for significantly intense reflections: 0.0651
• Weighted residual factors for significantly intense reflections: 0.2061
• Weighted residual factors for all reflections included in the refinement: 0.2302
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No