Information card for entry 1544280

Structure parameters

• Formula: C27 H46 Ni O2 P2
• Calculated formula: C27 H46 Ni O2 P2
• SMILES: [Ni]12([P]3(CC(=C(C[P]1(CC(=C(C3)C)C)C1CCCCC1)C)C)C1CCCCC1)OC(=O)CC2
• Title of publication: A family of cis-macrocyclic diphosphines: modular, stereoselective synthesis and application in catalytic CO2/ethylene coupling
• Authors of publication: Knopf, Ioana; Tofan, Daniel; Beetstra, Dirk; Al-Nezari, Abdulaziz; Al-Bahily, Khalid; Cummins, Christopher C.
• Journal of publication: Chem. Sci.
• Year of publication: 2017
• Journal volume: 8
• Journal issue: 2
• Pages of publication: 1463
• a: 9.6408 ± 0.0009 Å
• b: 12.6202 ± 0.0012 Å
• c: 22.256 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2707.9 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.061
• Residual factor for significantly intense reflections: 0.0477
• Weighted residual factors for significantly intense reflections: 0.1111
• Weighted residual factors for all reflections included in the refinement: 0.1182
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No