Information card for entry 7055919

Structure parameters

• Formula: C54 H54 B Ni O2 P3 S2
• Calculated formula: C54 H54 B Ni O2 P3 S2
• SMILES: [Ni]12([S]=P(S1)(OCC)OCC)[P](CC[P]2(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: 1,2-Bis(diphenylphosphino)ethane nickel(ii) O,O′-dialkyldithiophosphates as potential precursors for nickel sulfides
• Authors of publication: Yadav, Reena; Singh, Ashish Kumar; Waghadkar, Yogesh; Kociok-Köhn, Gabriele; Kumar, Abhinav; Chauhan, Ratna; Rane, Sunit; Gosavi, Suresh
• Journal of publication: New J. Chem.
• Year of publication: 2017
• Journal volume: 41
• Journal issue: 3
• Pages of publication: 1327
• a: 14.2516 ± 0.0002 Å
• b: 18.8126 ± 0.0002 Å
• c: 18.1568 ± 0.0003 Å
• α: 90°
• β: 100.694 ± 0.0006°
• γ: 90°
• Cell volume: 4783.46 ± 0.12 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• 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: 0.0823
• Residual factor for significantly intense reflections: 0.0454
• Weighted residual factors for significantly intense reflections: 0.0849
• Weighted residual factors for all reflections included in the refinement: 0.0965
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No