Information card for entry 4332655

Structure parameters

• Formula: C223 H188 Cl57 D17 N6 O20 P12 Pd6
• Calculated formula: C210 H192 Cl18 N6 O20 P12 Pd6
• SMILES: C1N2C[P](c3ccccc3)(c3ccccc3)[Pd](OC(=O)c3c(N4C[P](c5ccccc5)(c5ccccc5)[Pd](OC(=O)c5c(N6C[P](c7ccccc7)(c7ccccc7)[Pd]([P](C6)(c6ccccc6)c6ccccc6)(Cl)OC(=O)c6c(c(ccc6)O)N6C[P](c7ccccc7)(c7ccccc7)[Pd](OC(=O)c7c(N8C[P](c9ccccc9)(c9ccccc9)[Pd](OC(=O)c9c(N%10C[P](c%11ccccc%11)(c%11ccccc%11)[Pd](OC(=O)c%11c2c(ccc%11)O)([P](C%10)(c2ccccc2)c2ccccc2)Cl)c(O)ccc9)([P](C8)(c2ccccc2)c2ccccc2)Cl)c(O)ccc7)([P](C6)(c2ccccc2)c2ccccc2)Cl)c(O)ccc5)([P](C4)(c2ccccc2)c2ccccc2)Cl)c(O)ccc3)([P]1(c1ccccc1)c1ccccc1)Cl.ClC(Cl)Cl.ClC(Cl)Cl.O(CC)CC.ClC(Cl)Cl.ClC(Cl)Cl.O(CC)CC
• Title of publication: Neutral Molecular Pd6Hexagons Using κ3-P2O-Terdentate Ligands
• Authors of publication: Elsegood, Mark R. J.; Smith, Martin B.; Staniland, Paul M.
• Journal of publication: Inorganic Chemistry
• Year of publication: 2006
• Journal volume: 45
• Journal issue: 17
• Pages of publication: 6761 - 6770
• a: 50.9328 ± 0.0008 Å
• b: 50.9328 ± 0.0008 Å
• c: 27.6308 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 62075 ± 2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 8
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0695
• Residual factor for significantly intense reflections: 0.0511
• Weighted residual factors for significantly intense reflections: 0.1486
• Weighted residual factors for all reflections included in the refinement: 0.1604
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No