Information card for entry 1544279

Structure parameters

• Formula: C14 H22 Cl6 I2 P2
• Calculated formula: C14 H22 Cl6 I2 P2
• SMILES: I[P+]12P(CC(=C(C1)C)C)CC(=C(C2)C)C.[I-].ClC(Cl)Cl.ClC(Cl)Cl
• 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: 23.5655 ± 0.0016 Å
• b: 10.2998 ± 0.0007 Å
• c: 20.9628 ± 0.0014 Å
• α: 90°
• β: 98.051 ± 0.002°
• γ: 90°
• Cell volume: 5037.9 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0248
• Residual factor for significantly intense reflections: 0.0204
• Weighted residual factors for significantly intense reflections: 0.0482
• Weighted residual factors for all reflections included in the refinement: 0.0503
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No