Information card for entry 4060033

Structure parameters

• Chemical name: [Y{(2-C5H4N)CH2N{2-O-3,5-C6H2(t-Bu)2}2}(py)(mu-Cl)]2 . 3 C6H6
• Formula: C100 H128 Cl2 N6 O4 Y2
• Calculated formula: C100 H128 Cl2 N6 O4 Y2
• SMILES: [Y]1234([Cl][Y]567([Cl]1)(Oc1c(cc(cc1C[N]7(Cc1c(O5)c(cc(c1)C(C)(C)C)C(C)(C)C)Cc1[n]6cccc1)C(C)(C)C)C(C)(C)C)[n]1ccccc1)(Oc1c(cc(cc1C[N]4(Cc1c(O2)c(cc(c1)C(C)(C)C)C(C)(C)C)Cc1[n]3cccc1)C(C)(C)C)C(C)(C)C)[n]1ccccc1.c1ccccc1.c1ccccc1.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: 14.4214 ± 0.0003 Å
• b: 17.2881 ± 0.0003 Å
• c: 22.0078 ± 0.0006 Å
• α: 107.267 ± 0.0006°
• β: 106.516 ± 0.0007°
• γ: 91.0214 ± 0.0008°
• Cell volume: 4992.1 ± 0.2 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.0762
• Weighted residual factors for all reflections included in the refinement: 0.0629
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9891
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No