Information card for entry 4131830

Structure parameters

• Formula: C63 H75.66 Nd O3.33
• Calculated formula: C63 H75.66 Nd O3.33
• Title of publication: Electrocatalytic H₂O Reduction with f-Elements: Mechanistic Insight and Overpotential Tuning in a Series of Lanthanide Complexes.
• Authors of publication: Halter, Dominik P.; Palumbo, Chad T.; Ziller, Joseph W.; Gembicky, Milan; Rheingold, Arnold L.; Evans, William J.; Meyer, Karsten
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 7
• Pages of publication: 2587 - 2594
• a: 11.4694 ± 0.0006 Å
• b: 36.8012 ± 0.0018 Å
• c: 11.974 ± 0.0006 Å
• α: 90°
• β: 106.846 ± 0.002°
• γ: 90°
• Cell volume: 4837.2 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• 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: 0.0525
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.0829
• Weighted residual factors for all reflections included in the refinement: 0.0844
• Goodness-of-fit parameter for all reflections included in the refinement: 1.35
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No