Information card for entry 7054954

Structure parameters

• Formula: C26 H40 Ni O5 P2 S
• Calculated formula: C26 H40 Ni O5 P2 S
• SMILES: [Ni]12([P](Oc3c2c(ccc3)CO[P]1(C(C)C)C(C)C)(C(C)C)C(C)C)OS(=O)(=O)c1ccc(cc1)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: 8.4032 ± 0.0003 Å
• b: 16.9796 ± 0.0007 Å
• c: 21.371 ± 0.0008 Å
• α: 90°
• β: 105.376 ± 0.002°
• γ: 90°
• Cell volume: 2940.1 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 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: 0.0318
• Residual factor for significantly intense reflections: 0.03
• Weighted residual factors for significantly intense reflections: 0.0835
• Weighted residual factors for all reflections included in the refinement: 0.0846
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No