Information card for entry 4115401

Structure parameters

• Formula: C102 H94 B2 Cl2 Co2 P6
• Calculated formula: C102 H94 B2 Cl2 Co2 P6
• SMILES: [Co]123([Cl][Co]45([Cl]1)[P](C[B](C[P]4(c1ccccc1)c1ccccc1)(C[P]5(c1ccccc1)c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)[P](C[B](C[P]2(c1ccccc1)c1ccccc1)(C[P]3(c1ccccc1)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: 26.34 ± 0.003 Å
• b: 13.2151 ± 0.0014 Å
• c: 28.015 ± 0.003 Å
• α: 90°
• β: 117.909 ± 0.002°
• γ: 90°
• Cell volume: 8617.4 ± 1.6 ų
• Cell temperature: 98 ± 2 K
• Ambient diffraction temperature: 98 ± 2 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: 0.0995
• Residual factor for significantly intense reflections: 0.0468
• Weighted residual factors for significantly intense reflections: 0.066
• Weighted residual factors for all reflections included in the refinement: 0.0724
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No