Information card for entry 4335946

Structure parameters

• Formula: C147 H102 Cl6 N24 O12 Pd12
• Calculated formula: C147 H102 Cl6 N24 O12 Pd12
• SMILES: c12[n]3c4[n]5c6[n]1[Pd]17(c8c(c9cccc[n]19)cccc8)[Pd]1(c8c(c9cccc[n]19)cccc8)([n]1c8O[Pd]9%10([n]%11c%12[n](c%13[n]%14c%11O[Pd]%11%10(c%10c(c%15cccc[n]%11%15)cccc%10)[n]8c8O[Pd]%10%11([n]%15c%16[n](c%17[n]([Pd]%18(O2)(c2c(c%19cccc[n]%18%19)cccc2)[Pd]23(c3c(c%18cccc[n]2%18)cccc3)O%17)c%15O[Pd]2%11(c3c(c%11cccc[n]2%11)cccc3)[n]8c1O7)[Pd]1(O%13)(c2c(c3cccc[n]13)cccc2)[Pd]1%14(O%16)c2c(c3cccc[n]13)cccc2)c1c(c2cccc[n]%102)cccc1)[Pd]1(O4)(c2c(c3cccc[n]13)cccc2)[Pd]15(O%12)c2c(c3cccc[n]13)cccc2)c1c(c2cccc[n]92)cccc1)O6.C(Cl)Cl.C(Cl)Cl.C(Cl)Cl
• Title of publication: Pairwise Assembly of Organopalladium(II) Units with Cyanurato(3-) and Trithiocyanurato(3-) Ligands: Formation of Chiral Pd12, Pd10, and Pd9 Cage-Molecules
• Authors of publication: Claire A. Murray; Christine J. Cardin; Barnaby W. Greenland; Andrew Swift; Howard M. Colquhoun
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 10424 - 10430
• a: 18.1579 ± 0.0004 Å
• b: 18.1579 ± 0.0004 Å
• c: 76.3832 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 21810.2 ± 0.8 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 6
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0513
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for all reflections: 0.0842
• Weighted residual factors for significantly intense reflections: 0.0749
• Weighted residual factors for all reflections included in the refinement: 0.0842
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0063
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No