Information card for entry 4088876

Structure parameters

• Formula: C42 H54 Cl N4 Sc
• Calculated formula: C42 H54 Cl N4 Sc
• SMILES: [Sc]12(Cl)([N](=C(N1[C@@H](C)c1ccccc1)C(C)(C)C)[C@@H](C)c1ccccc1)[N](=C(N2[C@@H](C)c1ccccc1)C(C)(C)C)[C@@H](C)c1ccccc1
• Title of publication: Enantiopure Amidinate Complexes of the Rare-Earth Elements
• Authors of publication: Brunner, Tobias S.; Benndorf, Paul; Gamer, Michael T.; Knöfel, Nicolai; Gugau, Katharina; Roesky, Peter W.
• Journal of publication: Organometallics
• Year of publication: 2016
• Journal volume: 35
• Journal issue: 20
• Pages of publication: 3474
• a: 12.4537 ± 0.0013 Å
• b: 16.5826 ± 0.0016 Å
• c: 18.5953 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3840.2 ± 0.6 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1441
• Residual factor for significantly intense reflections: 0.0593
• Weighted residual factors for significantly intense reflections: 0.0788
• Weighted residual factors for all reflections included in the refinement: 0.0978
• Goodness-of-fit parameter for all reflections included in the refinement: 0.902
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No