Information card for entry 4129230

Structure parameters

• Common name: [PhBP3]CoSPh
• Formula: C102 H92 B2 Co2 P6 S2
• Calculated formula: C51 H46 B Co P3 S
• SMILES: [Co]12([P](C[B](c3ccccc3)(C[P]1(c1ccccc1)c1ccccc1)C[P]2(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)Sc1ccccc1
• Title of publication: Spin-state tuning at pseudotetrahedral d(7) ions: examining the structural and magnetic phenomena of four-coordinate [BP3]CoII-X systems.
• Authors of publication: Jenkins, David M.; Peters, Jonas C.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2005
• Journal volume: 127
• Journal issue: 19
• Pages of publication: 7148 - 7165
• a: 16.8066 ± 0.0016 Å
• b: 14.0767 ± 0.0013 Å
• c: 19.2736 ± 0.0018 Å
• α: 90°
• β: 113.801 ± 0.002°
• γ: 90°
• Cell volume: 4172 ± 0.7 ų
• Cell temperature: 96 K
• Ambient diffraction temperature: 96 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0857
• Residual factor for significantly intense reflections: 0.0463
• Weighted residual factors for significantly intense reflections: 0.0661
• Weighted residual factors for all reflections included in the refinement: 0.0722
• 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