Information card for entry 7019458

Structure parameters

• Formula: C25 H35 F3 Ni O2 P2 S
• Calculated formula: C25 H35 F3 Ni O2 P2 S
• SMILES: [Ni]12(Sc3ccc(cc3)C(F)(F)F)[P](Oc3c2c(O[P]1(C(C)C)C(C)C)ccc3)(C(C)C)C(C)C
• Title of publication: Substituent effects on Ni-S bond dissociation energies and kinetic stability of nickel arylthiolate complexes supported by a bis(phosphinite)-based pincer ligand.
• Authors of publication: Zhang, Jie; Adhikary, Anubendu; King, Krista M.; Krause, Jeanette A.; Guan, Hairong
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 26
• Pages of publication: 7959 - 7968
• a: 8.6345 ± 0.0001 Å
• b: 9.6238 ± 0.0002 Å
• c: 16.8946 ± 0.0003 Å
• α: 84.721 ± 0.001°
• β: 79.927 ± 0.001°
• γ: 88.646 ± 0.001°
• Cell volume: 1376.34 ± 0.04 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0526
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.102
• Weighted residual factors for all reflections included in the refinement: 0.1092
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No