Information card for entry 4315091

Structure parameters

• Formula: C41 H59 Cl N3 O Sc
• Calculated formula: C41 H59 Cl N3 O Sc
• SMILES: [Sc]1234([O]5CCCC5)(Cl)(N=C5N(C=CN5c5c(cccc5C(C)C)C(C)C)c5c(cccc5C(C)C)C(C)C)[c]5([c]4([c]3([c]2([c]15C)C)C)C)C
• Title of publication: Rare-Earth Metal Alkyl, Amido, and Cyclopentadienyl Complexes Supported by Imidazolin-2-iminato Ligands: Synthesis, Structural Characterization, and Catalytic Application
• Authors of publication: Alexandra G. Trambitas; Tarun K. Panda; Jelena Jenter; Peter W. Roesky; Constantin Daniliuc; Cristian G. Hrib; Peter G. Jones; Matthias Tamm
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Pages of publication: 2435 - 2446
• a: 17.7138 ± 0.0016 Å
• b: 13.5905 ± 0.0012 Å
• c: 16.3325 ± 0.0014 Å
• α: 90°
• β: 98.181 ± 0.003°
• γ: 90°
• Cell volume: 3891.9 ± 0.6 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 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: 0.0566
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.0974
• Weighted residual factors for all reflections included in the refinement: 0.1121
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No