Information card for entry 4327431

Structure parameters

• Common name: Ni(Hdepdt)2-DMF
• Formula: C22 H36 N6 Ni O2 S4
• Calculated formula: C22 H36 N6 Ni O2 S4
• SMILES: c12c(nc(c(CC)[nH]1)CC)S[Ni]1(Sc3c([nH]c(c(CC)n3)CC)=[S]1)[S]=2.O=CN(C)C.CN(C)C=O
• Title of publication: Synthesis, Structure, and Cooperative Proton-Electron Transfer Reaction of Bis(5,6-diethylpyrazinedithiolato)metal Complexes (M = Ni, Pd, Pt)
• Authors of publication: Takashi Kubo; Misako Ohsahi; Katsuaki Miyazaki; Akio Ichimura; Kazuhiro Nakasuji
• Journal of publication: Inorganic Chemistry
• Year of publication: 2004
• Journal volume: 43
• Pages of publication: 7301 - 7307
• a: 8.1157 ± 0.0005 Å
• b: 9.1057 ± 0.0008 Å
• c: 10.7936 ± 0.0011 Å
• α: 72.092 ± 0.002°
• β: 68.35 ± 0.002°
• γ: 88.225 ± 0.004°
• Cell volume: 702.38 ± 0.1 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0817
• Residual factor for significantly intense reflections: 0.0662
• Weighted residual factors for significantly intense reflections: 0.1653
• Weighted residual factors for all reflections included in the refinement: 0.1746
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No