Information card for entry 7042653

Structure parameters

• Formula: C47 H55 Cu I N2 P
• Calculated formula: C47 H55 Cu I N2 P
• SMILES: I[Cu][P](C=C1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)(c1ccccc1)c1ccccc1.c1(ccccc1)C
• Title of publication: Engaging Dual Donor Sites within an N-Heterocyclic Olefin Phosphine Ligand
• Authors of publication: Lui, Melanie W.; Shynkaruk, Olena; Oakley, Meagan; Sinelnikov, Regina; McDonald, Robert; Ferguson, Michael J.; Meldrum, Al; Klobukowski, Mariusz; Rivard, Eric
• Journal of publication: Dalton Trans.
• Year of publication: 2017
• a: 10.1058 ± 0.0002 Å
• b: 13.454 ± 0.0003 Å
• c: 16.1604 ± 0.0003 Å
• α: 79.2065 ± 0.0008°
• β: 79.8317 ± 0.001°
• γ: 80.8758 ± 0.0009°
• Cell volume: 2106.47 ± 0.07 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0294
• Residual factor for significantly intense reflections: 0.0282
• Weighted residual factors for significantly intense reflections: 0.072
• Weighted residual factors for all reflections included in the refinement: 0.0728
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No