Information card for entry 4112610

Structure parameters

• Common name: 2.(PF6)2.3CHCl3.6H2O
• Formula: C111 H93 Au Cl9 F12 N6 O6 P8 Pt Tl
• Calculated formula: C111 H93 Au Cl9 F12 N6 O6 P8 Pt Tl
• SMILES: [Pt]123[Tl][Au]([P](c4nc5c6nc([P]1(c1ccccc1)c1ccccc1)ccc6ccc5cc4)(c1ccccc1)c1ccccc1)([P](c1nc4c5nc([P]2(c2ccccc2)c2ccccc2)ccc5ccc4cc1)(c1ccccc1)c1ccccc1)[P](c1nc2c4nc([P]3(c3ccccc3)c3ccccc3)ccc4ccc2cc1)(c1ccccc1)c1ccccc1.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.O.O.O.O.O.O
• Title of publication: Mixed-Metal Metallocryptands. Short Metal-Metal Separations Strengthened by a Dipolar Interaction
• Authors of publication: Vincent J. Catalano; Mark A. Malwitz
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2004
• Journal volume: 126
• Pages of publication: 6560 - 6561
• a: 19.1672 ± 0.001 Å
• b: 30.7091 ± 0.0017 Å
• c: 19.2514 ± 0.0011 Å
• α: 90°
• β: 95.584 ± 0.002°
• γ: 90°
• Cell volume: 11277.7 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 10
• 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: 0.072
• Residual factor for significantly intense reflections: 0.0686
• Weighted residual factors for significantly intense reflections: 0.1606
• Weighted residual factors for all reflections included in the refinement: 0.1624
• Goodness-of-fit parameter for all reflections included in the refinement: 1.21
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No