Information card for entry 4335957

Structure parameters

• Formula: C28 H32 B Cl2 F4 N3 Ni S
• Calculated formula: C28 H32 B Cl2 F4 N3 Ni S
• SMILES: [Ni]123Sc4ccccc4[N]1=C(C)c1[n]2c(ccc1)C(=[N]3c1c(cccc1C(C)C)C(C)C)C.[B](F)(F)(F)[F-].ClCCl
• Title of publication: Synthesis and Ligand Non-Innocence of Thiolate-Ligated (N4S) Iron(II) and Nickel(II) Bis(imino)pyridine Complexes
• Authors of publication: Leland R. Widger; Yunbo Jiang; Maxime A. Siegler; Devesh Kumar; Reza Latifi; Sam P. de Visser; Guy N. L. Jameson; David P. Goldberg
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 10467 - 10480
• a: 15.13933 ± 0.00017 Å
• b: 13.80648 ± 0.00015 Å
• c: 13.94752 ± 0.00016 Å
• α: 90°
• β: 95.0548 ± 0.001°
• γ: 90°
• Cell volume: 2903.98 ± 0.06 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 8
• 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: 0.0497
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for significantly intense reflections: 0.0937
• Weighted residual factors for all reflections included in the refinement: 0.0974
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No