Information card for entry 1568522

Structure parameters

• Formula: C55 H82 B Dy N2 O3
• Calculated formula: C55 H82 B Dy N2 O3
• SMILES: [Dy]123([O]4c5c(N1c1c(cccc1C(C)C)C(C)C)cc(cc5C(c1c4c(N2c2c(cccc2C(C)C)C(C)C)cc(c1)C(C)(C)C)(C)C)C(C)(C)C)([O]1CCCC1)([O]1CCCC1)[H][BH2][H]3
• Title of publication: Molecular cyclo-P3 complexes of the rare-earth elements via a one-pot reaction and selective reduction
• Authors of publication: Hauser, Adrian; Münzfeld, Luca; Schlittenhardt, Sören; Köppe, Ralf; Uhlmann, Cedric; Rauska, Ulf-Christian; Ruben, Mario; Roesky, Peter W.
• Journal of publication: Chemical Science
• Year of publication: 2023
• Journal volume: 14
• Journal issue: 8
• Pages of publication: 2149 - 2158
• a: 13.797 ± 0.0003 Å
• b: 14.1608 ± 0.0005 Å
• c: 27.0491 ± 0.0006 Å
• α: 90°
• β: 98.959 ± 0.002°
• γ: 90°
• Cell volume: 5220.3 ± 0.2 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 6
• 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: 0.0418
• Residual factor for significantly intense reflections: 0.0267
• Weighted residual factors for significantly intense reflections: 0.0622
• Weighted residual factors for all reflections included in the refinement: 0.0665
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No