Information card for entry 4072305

Structure parameters

• Formula: C28 H27 Ni O5 P S
• Calculated formula: C28 H27 Ni O5 P S
• SMILES: c12ccc(C)cc1[P](c1ccccc1OC)(c1ccccc1OC)[Ni]13(C[C]41=[CH]3C=CC=C4)OS2(=O)=O
• Title of publication: Base-Free Phosphine−Sulfonate Nickel Benzyl Complexes
• Authors of publication: Zhou, Xiaoyuan; Bontemps, Sébastien; Jordan, Richard F.
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 19
• Pages of publication: 4821
• a: 9.566 ± 0.002 Å
• b: 9.877 ± 0.002 Å
• c: 15.129 ± 0.004 Å
• α: 104.407 ± 0.004°
• β: 95.245 ± 0.004°
• γ: 112.58 ± 0.004°
• Cell volume: 1250.1 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0687
• Residual factor for significantly intense reflections: 0.0488
• Weighted residual factors for significantly intense reflections: 0.1136
• Weighted residual factors for all reflections included in the refinement: 0.1204
• Goodness-of-fit parameter for all reflections included in the refinement: 0.985
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No