Information card for entry 7248029

Structure parameters

• Formula: C41 H39 Cu I P3
• Calculated formula: C41 H39 Cu I P3
• SMILES: I[Cu]12[P](CC(C[P]2(c2ccccc2)c2ccccc2)(C[P]1(c1ccccc1)c1ccccc1)C)(c1ccccc1)c1ccccc1
• Title of publication: Accelerated acquisition of wideline solid-state NMR spectra of spin 3/2 nuclei by frequency-stepped indirect detection experiments.
• Authors of publication: Lamahewage, Sujeewa N. S.; Atterberry, Benjamin A.; Dorn, Rick W.; Gi, Eunbyeol; Kimball, Maxwell R.; Blümel, Janet; Vela, Javier; Rossini, Aaron J.
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2024
• Journal volume: 26
• Journal issue: 6
• Pages of publication: 5081 - 5096
• a: 20.3125 ± 0.0009 Å
• b: 10.3043 ± 0.0005 Å
• c: 17.1562 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3590.9 ± 0.3 ų
• Cell temperature: 110 K
• Ambient diffraction temperature: 110 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0237
• Residual factor for significantly intense reflections: 0.0223
• Weighted residual factors for significantly intense reflections: 0.0566
• Weighted residual factors for all reflections included in the refinement: 0.0573
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No