Information card for entry 4126999

Structure parameters

• Chemical name: anti-Di-μ-chlorodichloro{[5,8,11,14,17-penta(tert-butyl)hexa-peri- hexabenzocoronen-2-yl]diphenylphosphine}dipalladium(II)
• Formula: C151 H137 Cl13 P2 Pd2
• Calculated formula: C151 H137 Cl13 P2 Pd2
• SMILES: [Pd]1([Cl][Pd](Cl)([Cl]1)[P](c1cc2c3cc(cc4c5cc(cc6c7cc(cc8c9cc(cc%10c%11cc(cc%12c(c1)c2c1c(c34)c(c56)c(c78)c(c9%10)c1c%11%12)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C)(c1ccccc1)c1ccccc1)(Cl)[P](c1cc2c3cc(cc4c5cc(cc6c7cc(cc8c9cc(cc%10c%11cc(cc%12c(c1)c2c1c(c34)c(c56)c(c78)c(c9%10)c1c%11%12)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C)(c1ccccc1)c1ccccc1.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl
• Title of publication: Superphenylphosphines: Nanographene-based Ligands That Control Coordination Geometry and Drive Supramolecular Assembly.
• Authors of publication: Smith, Jordan Neale; Hook, James M.; Lucas, Nigel T.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• a: 12.5663 ± 0.0003 Å
• b: 17.6053 ± 0.0004 Å
• c: 34.2367 ± 0.0005 Å
• α: 88.88 ± 0.002°
• β: 84.568 ± 0.002°
• γ: 80.258 ± 0.002°
• Cell volume: 7431.5 ± 0.3 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0708
• Residual factor for significantly intense reflections: 0.0577
• Weighted residual factors for significantly intense reflections: 0.1536
• Weighted residual factors for all reflections included in the refinement: 0.1664
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No