Information card for entry 4133290

Structure parameters

• Formula: C41 H41 B2 Cl2 F8 Fe N2 P Pt S2
• Calculated formula: C41 H41 B2 Cl2 F8 Fe N2 P Pt S2
• SMILES: [Pt]12([S]([c]34[Fe]56789%10%11([cH]3[cH]5[cH]6[cH]47)[cH]3[cH]8[cH]9[cH]%10[cH]%113)CCN3C=2N(c2c3cccc2)C)[S](CC[P]1(c1ccccc1)c1ccccc1)c1ccccc1.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].ClCCl
• Title of publication: A Redox-Switchable, Allosteric Coordination Complex.
• Authors of publication: Cheng, Ho Fung; d'Aquino, Andrea I; Barroso-Flores, Joaquín; Mirkin, Chad A.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 44
• Pages of publication: 14590 - 14594
• a: 9.755 ± 0.002 Å
• b: 10.735 ± 0.003 Å
• c: 20.825 ± 0.005 Å
• α: 88.803 ± 0.006°
• β: 79.374 ± 0.007°
• γ: 79.79 ± 0.006°
• Cell volume: 2109.3 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.02 K
• Number of distinct elements: 10
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0364
• Residual factor for significantly intense reflections: 0.0305
• Weighted residual factors for significantly intense reflections: 0.079
• Weighted residual factors for all reflections included in the refinement: 0.0808
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No