Information card for entry 4065452

Structure parameters

• Formula: C44 H40 Co N2 O3 P3
• Calculated formula: C44 H40 Co N2 O3 P3
• SMILES: [Co]12([P](c3ccccc3)(c3ccccc3)c3ccccc3N3P1N(CC3)c1ccccc1[P]2(c1ccccc1)c1ccccc1)(C#[O])C#[O].O1CCCC1
• Title of publication: Coordination of an N-Heterocyclic Phosphenium Containing Pincer Ligand to a Co(CO)2Fragment Allows Oxidation To Form an Unusual N-Heterocyclic Phosphinito Species
• Authors of publication: Pan, Baofei; Bezpalko, Mark W.; Foxman, Bruce M.; Thomas, Christine M.
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 21
• Pages of publication: 5560
• a: 18.067 ± 0.0012 Å
• b: 20.6693 ± 0.0014 Å
• c: 21.1505 ± 0.0013 Å
• α: 90°
• β: 103.072 ± 0.003°
• γ: 90°
• Cell volume: 7693.6 ± 0.9 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.057
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for all reflections: 0.1333
• Weighted residual factors for significantly intense reflections: 0.1087
• Weighted residual factors for all reflections included in the refinement: 0.1333
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0096
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No