Information card for entry 4302526

Structure parameters

• Common name: [Ni(pdtc)CH2CN](Et4N)
• Formula: C17 H25 N3 Ni O2 S2
• Calculated formula: C17 H25 N3 Ni O2 S2
• SMILES: [Ni]12(SC(=O)c3[n]2c(ccc3)C(=O)S1)CC#N.[N+](CC)(CC)(CC)CC
• Title of publication: Cleavage of Ni-(μ2-S)-Ni Bridges in Dinuclear Nickel(II) Dithiolate Pincer Complexes and Related Reactions
• Authors of publication: Deguang Huang; Liang Deng; Jibin Sun; R. H. Holm
• Journal of publication: Inorganic Chemistry
• Year of publication: 2009
• Journal volume: 48
• Pages of publication: 6159 - 6166
• a: 11.812 ± 0.0016 Å
• b: 13.7938 ± 0.0019 Å
• c: 13.0192 ± 0.0018 Å
• α: 90°
• β: 111.73 ± 0.002°
• γ: 90°
• Cell volume: 1970.5 ± 0.5 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 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 all reflections: 0.0687
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.0938
• Weighted residual factors for all reflections included in the refinement: 0.1062
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No