Information card for entry 4112609

Structure parameters

• Common name: 1.Cl2.4.5CH2Cl2
• Formula: C112.5 H87 Au Cl11 N6 O0 P6 Pd Tl
• Calculated formula: C112.5 H87 Au Cl11 N6 P6 Pd Tl
• SMILES: [Au]123[Tl][Pd]([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.C(Cl)Cl.C(Cl)Cl.C(Cl)Cl.C(Cl)Cl.C(Cl)Cl.[Cl-].[Cl-]
• 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: 27.3585 ± 0.0014 Å
• b: 26.8697 ± 0.0015 Å
• c: 29.4776 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 21669 ± 2 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 9
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0858
• Residual factor for significantly intense reflections: 0.0593
• Weighted residual factors for significantly intense reflections: 0.167
• Weighted residual factors for all reflections included in the refinement: 0.1827
• Goodness-of-fit parameter for all reflections included in the refinement: 1.121
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No