Information card for entry 4329687

Structure parameters

• Formula: C28 H16 F12 Ni P2 S4
• Calculated formula: C28 H16 F12 Ni P2 S4
• SMILES: S1[Ni]2([S]=P1(c1ccccc1C(F)(F)F)c1ccccc1C(F)(F)F)[S]=P(S2)(c1ccccc1C(F)(F)F)c1ccccc1C(F)(F)F
• Title of publication: Probing Ni[S2PR2]2 Electronic Structure to Generate Insight Relevant to Minor Actinide Extraction Chemistry
• Authors of publication: Scott R. Daly; Jason M. Keith; Enrique R. Batista; Kevin S. Boland; Stosh A. Kozimor; Richard L. Martin; Brian L. Scott
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 7551 - 7560
• a: 9.179 ± 0.003 Å
• b: 7.876 ± 0.003 Å
• c: 20.948 ± 0.007 Å
• α: 90°
• β: 95.952 ± 0.004°
• γ: 90°
• Cell volume: 1506.2 ± 0.9 ų
• Cell temperature: 120 ± 1 K
• Ambient diffraction temperature: 120 ± 1 K
• Number of distinct elements: 6
• 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: 0.061
• Residual factor for significantly intense reflections: 0.0515
• Weighted residual factors for significantly intense reflections: 0.154
• Weighted residual factors for all reflections included in the refinement: 0.1718
• Goodness-of-fit parameter for all reflections included in the refinement: 1.138
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No