Information card for entry 4060031

Structure parameters

• Chemical name: [ScCl{(2-C5H4N)CH2N{2-O-3,5-C6H2(t-Bu)2}2}(py)] . (C6H6)
• Formula: C47 H61 Cl N3 O2 Sc
• Calculated formula: C47 H61 Cl N3 O2 Sc
• SMILES: [Sc]123(Cl)([n]4c(C[N]1(Cc1c(O2)c(cc(c1)C(C)(C)C)C(C)(C)C)Cc1c(O3)c(cc(c1)C(C)(C)C)C(C)(C)C)cccc4)[n]1ccccc1.c1ccccc1
• Title of publication: Synthesis, Structures, and Reactions of Titanium, Scandium, and Yttrium Complexes of Diamino-bis(phenolate) Ligands: Monomeric, Dimeric, Neutral, Cationic, and Multiply Bonded Derivatives
• Authors of publication: Catherine L. Boyd; Thierry Toupance; Ben R. Tyrrell; Benjamin D. Ward; Claire R. Wilson; Andrew R. Cowley; Philip Mountford
• Journal of publication: Organometallics
• Year of publication: 2005
• Journal volume: 24
• Pages of publication: 309 - 330
• a: 27.0551 ± 0.0008 Å
• b: 17.845 ± 0.0005 Å
• c: 19.0419 ± 0.0008 Å
• α: 90°
• β: 95.537 ± 0.001°
• γ: 90°
• Cell volume: 9150.5 ± 0.5 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for significantly intense reflections: 0.0667
• Weighted residual factors for all reflections included in the refinement: 0.0882
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0632
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No