Information card for entry 4064557

Structure parameters

• Formula: C36 H38 Au N2 O2 P
• Calculated formula: C36 H38 Au N2 O2 P
• SMILES: [Au]([P](c1ccccc1)(c1ccccc1)c1ccccc1)c1c(cccc1C1=N[C@H](CO1)C(C)C)C1=N[C@H](CO1)C(C)C
• Title of publication: NCN-Pincer Metal Complexes (Ti, Cr, V, Zr, Hf, and Nb) of the Phebox Ligand (S,S)-2,6-Bis(4′-isopropyl-2′-oxazolinyl)phenyl
• Authors of publication: Chuchuryukin, Alexey V.; Huang, Rubin; Lutz, Martin; Chadwick, John C.; Spek, Anthony L.; van Koten, Gerard
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 10
• Pages of publication: 2819
• a: 14.0469 ± 0.0001 Å
• b: 9.5035 ± 0.0001 Å
• c: 23.4552 ± 0.0001 Å
• α: 90°
• β: 90.161 ± 0.0002°
• γ: 90°
• Cell volume: 3131.13 ± 0.04 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0159
• Residual factor for significantly intense reflections: 0.0155
• Weighted residual factors for significantly intense reflections: 0.0333
• Weighted residual factors for all reflections included in the refinement: 0.0335
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No