Information card for entry 1544277

Structure parameters

• Formula: C17 H31 I O P2
• Calculated formula: C17 H31 I O P2
• SMILES: [I-].P12[P+](CC(=C(C2)C)C)(C)CC(=C(C1)C)C.O1CCCC1
• 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: 10.0682 ± 0.0002 Å
• b: 13.5159 ± 0.0002 Å
• c: 14.7514 ± 0.0002 Å
• α: 90°
• β: 92.352 ± 0.001°
• γ: 90°
• Cell volume: 2005.69 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0465
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.1013
• Weighted residual factors for all reflections included in the refinement: 0.1071
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No