Information card for entry 7054953

Structure parameters

• Formula: C19 H33 Br Ni O2 P2
• Calculated formula: C19 H33 Br Ni O2 P2
• SMILES: [Ni]12(Br)[P](Oc3c2c(ccc3)CO[P]1(C(C)C)C(C)C)(C(C)C)C(C)C
• Title of publication: Synthesis of unsymmetrical 5,6-POCOP′-type pincer complexes of nickel(ii): impact of nickelacycle size on structures and spectroscopic properties
• Authors of publication: Salah, Abderrahmen; Corpet, Martin; ul-Hassan Khan, Najm; Zargarian, Davit; Spasyuk, Denis M.
• Journal of publication: New J. Chem.
• Year of publication: 2015
• Journal volume: 39
• Journal issue: 8
• Pages of publication: 6649
• a: 8.3325 ± 0.0002 Å
• b: 10.9016 ± 0.0002 Å
• c: 12.7875 ± 0.0003 Å
• α: 102.314 ± 0.001°
• β: 94.699 ± 0.001°
• γ: 91.958 ± 0.001°
• Cell volume: 1129.46 ± 0.04 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.034
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for significantly intense reflections: 0.0854
• Weighted residual factors for all reflections included in the refinement: 0.0869
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No