Information card for entry 7034855

Structure parameters

• Common name: 5b in manuscript
• Formula: C39 H64 Ni O3 P2
• Calculated formula: C39 H64 Ni O3 P2
• SMILES: [Ni]12([P](CC[P]1(C1CCCCC1)C1CCCCC1)(C1CCCCC1)C1CCCCC1)[CH](=[CH]2C(=O)O)c1ccccc1.O1CCCC1
• Title of publication: Investigations on the catalytic carboxylation of olefins with CO2 towards α,β-unsaturated carboxylic acid salts: characterization of intermediates and ligands as well as substrate effects.
• Authors of publication: Jevtovikj, Ivana; Manzini, Simone; Hanauer, Matthias; Rominger, Frank; Schaub, Thomas
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 24
• Pages of publication: 11083 - 11094
• a: 16.78 ± 0.03 Å
• b: 8.692 ± 0.016 Å
• c: 27.13 ± 0.05 Å
• α: 90°
• β: 103.38 ± 0.03°
• γ: 90°
• Cell volume: 3850 ± 12 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• 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: 0.1446
• Residual factor for significantly intense reflections: 0.0663
• Weighted residual factors for significantly intense reflections: 0.1271
• Weighted residual factors for all reflections included in the refinement: 0.154
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No