Information card for entry 4064563

Structure parameters

• Formula: C23 H28 Cl2 Cr N3 O2
• Calculated formula: C23 H28 Cl2 Cr N3 O2
• SMILES: [Cr]12(Cl)(Cl)([N]3=C(OC[C@@H]3C(C)C)c3c2c(ccc3)C2OC[C@@H]([N]1=2)C(C)C)[n]1ccccc1
• 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: 15.81512 ± 0.00008 Å
• b: 17.09278 ± 0.00002 Å
• c: 17.86083 ± 0.00011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4828.22 ± 0.04 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• 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: 0.0429
• Residual factor for significantly intense reflections: 0.0289
• Weighted residual factors for significantly intense reflections: 0.0604
• Weighted residual factors for all reflections included in the refinement: 0.0652
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No