Information card for entry 4329690

Structure parameters

• Formula: C28 H16 F12 Ni P2 S4
• Calculated formula: C28 H16 F12 Ni P2 S4
• SMILES: P1(=[S][Ni]2(S1)[S]=P(S2)(c1cc(ccc1)C(F)(F)F)c1cccc(c1)C(F)(F)F)(c1cc(ccc1)C(F)(F)F)c1cccc(c1)C(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: 12.032 ± 0.002 Å
• b: 9.9777 ± 0.0018 Å
• c: 12.864 ± 0.002 Å
• α: 90°
• β: 92.663 ± 0.002°
• γ: 90°
• Cell volume: 1542.7 ± 0.4 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: 0.0598
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for significantly intense reflections: 0.095
• Weighted residual factors for all reflections included in the refinement: 0.1042
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No