Information card for entry 1100741

Structure parameters

• Common name: (PPh4)2 Ni(midt)2 CH3CN
• Formula: C58 H45 N3 Ni O4 P2 S4
• Calculated formula: C58 H45 N3 Ni O4 P2 S4
• SMILES: [Ni]12(SC3=C(S1)C(=O)NC3=O)SC1=C(S2)C(=O)NC1=O.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.N#CC
• 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: 13.0034 ± 0.0012 Å
• b: 18.3544 ± 0.0014 Å
• c: 22.048 ± 0.002 Å
• α: 90°
• β: 93.924 ± 0.011°
• γ: 90°
• Cell volume: 5249.9 ± 0.8 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 7
• 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: 0.067
• Residual factor for significantly intense reflections: 0.0291
• Weighted residual factors for significantly intense reflections: 0.0488
• Weighted residual factors for all reflections included in the refinement: 0.0585
• Goodness-of-fit parameter for all reflections included in the refinement: 0.711
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No