Information card for entry 4064567

Structure parameters

• Formula: C36 H46 Cl4 Fe2 N4 O4
• Calculated formula: C36 H46 Cl4 Fe2 N4 O4
• SMILES: [Fe]1(Cl)(Cl)[N]2=C(OC[C@@H]2C(C)C)c2c3c(ccc2)C2OC[C@@H]([N]=2[Fe](Cl)(Cl)[N]2=C(OC[C@@H]2C(C)C)c2c3c(ccc2)C2OC[C@@H]([N]1=2)C(C)C)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: 16.156 ± 0.0012 Å
• b: 16.8883 ± 0.0009 Å
• c: 16.4416 ± 0.0008 Å
• α: 90°
• β: 92.284 ± 0.003°
• γ: 90°
• Cell volume: 4482.5 ± 0.5 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: 0.0592
• Residual factor for significantly intense reflections: 0.0467
• Weighted residual factors for significantly intense reflections: 0.1069
• Weighted residual factors for all reflections included in the refinement: 0.1119
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No