Information card for entry 1100742

Structure parameters

• Common name: (n-Bu4N)2(Ni(midt)2)
• Formula: C40 H74 N4 Ni O4 S4
• Calculated formula: C40 H74 N4 Ni O4 S4
• SMILES: [Ni]12(SC3=C(S1)C(=O)NC3=O)SC1=C(S2)C(=O)NC1=O.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC
• Title of publication: A Straightforward Synthesis of Diverse Nickel Dithiolene Complexes Appended with Hydrogen-Bond Donor/Acceptor Groups
• Authors of publication: Stéphane A. Baudron; Narcis Avarvari; Patrick Batail
• Journal of publication: Inorganic Chemistry
• Year of publication: 2005
• Journal volume: 44
• Pages of publication: 3380 - 3382
• a: 13.0984 ± 0.0016 Å
• b: 13.3622 ± 0.0019 Å
• c: 15.772 ± 0.002 Å
• α: 90.929 ± 0.016°
• β: 108.964 ± 0.014°
• γ: 113.839 ± 0.014°
• Cell volume: 2352.9 ± 0.7 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: 0.0678
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.0734
• Weighted residual factors for all reflections included in the refinement: 0.0793
• Goodness-of-fit parameter for all reflections included in the refinement: 0.854
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No