Information card for entry 1100744

Structure parameters

• Common name: (n-Bu4N)[Ni(mant)2]
• Formula: C40 H76 N6 Ni O2 S4
• Calculated formula: C40 H76 N6 Ni O2 S4
• SMILES: [Ni]12(SC(=C(S1)C#N)C(=O)N)SC(=C(S2)C(=O)N)C#N.[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: 9.1252 ± 0.0017 Å
• b: 11.804 ± 0.003 Å
• c: 12.478 ± 0.003 Å
• α: 70.09 ± 0.03°
• β: 77.79 ± 0.02°
• γ: 76.68 ± 0.03°
• Cell volume: 1216.7 ± 0.5 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: 0.1528
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.0625
• Weighted residual factors for all reflections included in the refinement: 0.0874
• Goodness-of-fit parameter for all reflections included in the refinement: 0.592
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No