Information card for entry 4338159

Structure parameters

• Common name: cetrai
• Formula: C39 H66 Ce N
• Calculated formula: C39 H66 Ce N
• SMILES: [c]12([cH]3[c]4([c]5([cH]1[Ce]16782345([c]2([cH]1[c]6([c]7([cH]82)C(C)(C)C)C(C)(C)C)C(C)(C)C)N1C=CCCC1)C(C)(C)C)C(C)(C)C)C(C)(C)C
• Title of publication: Two [1,2,4-(Me3C)3C5H2]2CeH Molecules are Involved in Hydrogenation of Pyridine to Piperidine as Shown by Experiments and Computations.
• Authors of publication: Perrin, Lionel; Werkema, Evan L.; Eisenstein, Odile; Andersen, Richard A.
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 13
• Pages of publication: 6361 - 6373
• a: 33.7242 ± 0.0026 Å
• b: 10.6096 ± 0.0008 Å
• c: 21.0186 ± 0.0016 Å
• α: 90°
• β: 104.059 ± 0.001°
• γ: 90°
• Cell volume: 7295.2 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0409
• Residual factor for significantly intense reflections: 0.0315
• Weighted residual factors for significantly intense reflections: 0.0682
• Weighted residual factors for all reflections included in the refinement: 0.0735
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No