Information card for entry 4081102

Structure parameters

• Formula: C20 H27 Cl6 Co I2 N2 O3
• Calculated formula: C20 H27 Cl6 Co I2 N2 O3
• SMILES: [Co]12(I)(I)([N]3=C(OC[C@@H]3C(C)C)c3c2c(ccc3)C2=[N]1[C@H](CO2)C(C)C)[OH2].C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
• Title of publication: NCN-Pincer Cobalt Complexes Containing Bis(oxazolinyl)phenyl Ligands
• Authors of publication: Hosokawa, Satomi; Ito, Jun-ichi; Nishiyama, Hisao
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 14
• Pages of publication: 3980
• a: 9.4823 ± 0.0017 Å
• b: 15.922 ± 0.003 Å
• c: 20.425 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3083.7 ± 1 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 7
• 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: 0.0865
• Residual factor for significantly intense reflections: 0.0616
• Weighted residual factors for significantly intense reflections: 0.128
• Weighted residual factors for all reflections included in the refinement: 0.1503
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No