Information card for entry 4072306

Structure parameters

• Formula: C59 H78 Ni2 O6 P2 S2
• Calculated formula: C59 H78 Ni2 O6 P2 S2
• SMILES: C1[C]23=CC=CC=[CH]2[Ni]213OS(=O)(=O)c1ccc(cc1[P]2(C1CCCCC1)C1CCCCC1)C.Cc1ccccc1
• 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: 10.524 ± 0.003 Å
• b: 14.941 ± 0.004 Å
• c: 17.791 ± 0.005 Å
• α: 87.493 ± 0.005°
• β: 85.024 ± 0.005°
• γ: 81.311 ± 0.005°
• Cell volume: 2753.6 ± 1.3 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: 0.0877
• Residual factor for significantly intense reflections: 0.0514
• Weighted residual factors for significantly intense reflections: 0.0973
• Weighted residual factors for all reflections included in the refinement: 0.1075
• Goodness-of-fit parameter for all reflections included in the refinement: 0.892
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No