Information card for entry 4127000

Structure parameters

• Chemical name: syn-Di-μ-chlorodichloro{bis[5,8,11,14,17-penta(tert-butyl)hexa-peri- hexabenzocoronen-2-yl]phenylphosphine}dipalladium(II)
• Formula: C262 H240 Cl10 P2 Pd2
• Calculated formula: C262 H240 Cl10 P2 Pd2
• SMILES: [P]([Pd]1(Cl)[Cl][Pd]([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)(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)Cl)(c1cc2c3cc(cc4c5cc(cc6c7c8c9c(c56)c(c34)c3c2c(c1)c1cc(cc2c1c3c9c1c2cc(cc1c8cc(c7)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C)(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.C(Cl)(Cl)Cl.C(Cl)(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: 18.5359 ± 0.0005 Å
• b: 21.4911 ± 0.0007 Å
• c: 30.9657 ± 0.0011 Å
• α: 90°
• β: 105.024 ± 0.003°
• γ: 90°
• Cell volume: 11913.7 ± 0.7 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/c 1
• Hall space group symbol: -P 2yc
• Residual factor for all reflections: 0.1712
• Residual factor for significantly intense reflections: 0.1185
• Weighted residual factors for significantly intense reflections: 0.314
• Weighted residual factors for all reflections included in the refinement: 0.3496
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No