Information card for entry 4115402

Structure parameters

• Formula: C57 H53 B Co I O2 P3
• Calculated formula: C57 H53 B Co I O2 P3
• SMILES: [Co]12(I)[O]=P(C[B](c3ccccc3)(CP(=[O]1)(c1ccccc1)c1ccccc1)C[P]2(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.c1ccccc1.c1ccccc1
• Title of publication: Elucidation of a Low Spin Cobalt(II) System in a Distorted Tetrahedral Geometry
• Authors of publication: David M. Jenkins; Angel J. Di Bilio; Matthew J. Allen; Theodore A. Betley; Jonas C. Peters
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2002
• Journal volume: 124
• Pages of publication: 15336 - 15350
• a: 12.916 ± 0.003 Å
• b: 18.582 ± 0.004 Å
• c: 21.674 ± 0.005 Å
• α: 90°
• β: 106.262 ± 0.003°
• γ: 90°
• Cell volume: 4994 ± 2 ų
• Cell temperature: 98 ± 2 K
• Ambient diffraction temperature: 98 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0547
• Residual factor for significantly intense reflections: 0.0361
• Weighted residual factors for significantly intense reflections: 0.0602
• Weighted residual factors for all reflections included in the refinement: 0.0637
• Goodness-of-fit parameter for all reflections included in the refinement: 1.755
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No