Information card for entry 4338807

Structure parameters

• Formula: C37 H58 N2 Ni S
• Calculated formula: C37 H58 N2 Ni S
• SMILES: C1(=[N](c2c(cccc2C(C)C)C(C)C)[Ni](N(C(=C1)C(C)(C)C)c1c(cccc1C(C)C)C(C)C)SCC)C(C)(C)C
• Title of publication: Three-Coordinate Nickel(II) and Nickel(I) Thiolate Complexes Based on the β-Diketiminate Ligand System.
• Authors of publication: Horn, Bettina; Limberg, Christian; Herwig, Christian; Braun, Beatrice
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 13
• Pages of publication: 6867 - 6874
• a: 9.6736 ± 0.0003 Å
• b: 9.7346 ± 0.0003 Å
• c: 41.7577 ± 0.0011 Å
• α: 95.973 ± 0.002°
• β: 90.744 ± 0.002°
• γ: 113.835 ± 0.002°
• Cell volume: 3570.81 ± 0.19 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0773
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.0908
• Weighted residual factors for all reflections included in the refinement: 0.0963
• Goodness-of-fit parameter for all reflections included in the refinement: 0.847
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No