Information card for entry 4315747

Structure parameters

• Formula: C14 H27 B F4 N4 Ni S
• Calculated formula: C14 H27 B F4 N4 Ni S
• SMILES: [Ni]12(SC(C[N]31CCC[N]2(CC3)C)(C)C)[n]1ccn(c1)C.[B](F)(F)(F)[F-]
• Title of publication: Orientation and Stereodynamic Paths of Planar Monodentate Ligands in Square Planar Nickel N2S Complexes
• Authors of publication: Roxanne M. Jenkins; Michael L. Singleton; Lauren A. Leamer; Joseph H. Reibenspies; Marcetta Y. Darensbourg
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Pages of publication: 5503 - 5514
• a: 11.449 ± 0.004 Å
• b: 7.126 ± 0.003 Å
• c: 22.881 ± 0.008 Å
• α: 90°
• β: 93.93 ± 0.014°
• γ: 90°
• Cell volume: 1862.4 ± 1.2 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1733
• Residual factor for significantly intense reflections: 0.0603
• Weighted residual factors for significantly intense reflections: 0.1181
• Weighted residual factors for all reflections included in the refinement: 0.1608
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No