Information card for entry 7109425

Structure parameters

• Formula: C42 H60 N5 Nd O2 Si4
• Calculated formula: C42 H60 N5 Nd O2 Si4
• SMILES: [Nd]12(N([Si](C)(C)C)[Si](C)(C)C)(N(c3ccccc3C3OC[C@H]([N]1=3)c1ccccc1)c1ccccc1C1OC[C@H]([N]2=1)c1ccccc1)N([Si](C)(C)C)[Si](C)(C)C
• Title of publication: Near-IR luminescent neodymium complexes: spectroscopic probes for hydroamination catalysis
• Authors of publication: Stacey D. Bennett; Simon J. A. Pope; Benjamin D. Ward
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 6072
• a: 21.713 ± 0.0015 Å
• b: 10.0823 ± 0.0007 Å
• c: 21.2984 ± 0.0014 Å
• α: 90°
• β: 105.315 ± 0.007°
• γ: 90°
• Cell volume: 4497 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0344
• Residual factor for significantly intense reflections: 0.0313
• Weighted residual factors for significantly intense reflections: 0.071
• Weighted residual factors for all reflections included in the refinement: 0.0766
• Goodness-of-fit parameter for all reflections included in the refinement: 1.111
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No