Information card for entry 1518256

Structure parameters

• Formula: C453.5 H476.75 B33.75 F9 Fe12 N100.75 O83.5 Pd6
• Calculated formula: C453.5 H476.75 B33.75 F9 Fe12 N100.75 O83.5 Pd6
• SMILES: [Pd]123[n]4cc([B]56O[N]7[Fe]89%10%11[N](O[B](c%12c[n]([Pd]%13%14[n]%15cc(ccc%15)[B]%15%16O[N]%17[Fe]%18%19%20%21[N](=C(C=%17C)C)O[B](O[N]%19=C(C(=[N]%18O%15)C)C)(O[N]%21=C(C(=[N]%20O%16)C)C)c%15c[n]([Pd]%16%17[n]%18cc(ccc%18)[B]%18%19O[N]%20[Fe]%21%22%23%24[N](=C(C=%20C)C)O[B](O[N]%22=C(C(=[N]%21O%18)C)C)(O[N]%24=C(C(=[N]%23O%19)C)C)c%18c[n]([Pd]([n]%19cc(ccc%19)[B]%19%20O[N]%21[Fe]%22%23%24%25[N](=C(C=%21C)C)O[B](O[N]%23=C(C(=[N]%22O%19)C)C)(O[N]%25=C(C(=[N]%24O%20)C)C)c%19c[n]1ccc%19)([n]1cc(ccc1)[B]1%19O[N]%20[Fe]%21%22%23%24[N](=C(C=%20C)C)O[B](O[N]%22=C(C(=[N]%21O1)C)C)(O[N]%24=C(C(=[N]%23O%19)C)C)c1c[n]([Pd]([n]%19cc([B]%20%21O[N]%22[Fe]%23%24%25%26[N](O[B](c%27c[n]2ccc%27)(O[N]%23=C(C(=[N]%24O%20)C)C)O[N]%25=C(C(=[N]%26O%21)C)C)=C(C=%22C)C)ccc%19)([n]2cc([B]%19%20O[N]%21[Fe]%22%23%24%25[N](O[B](c%26c[n]%16ccc%26)(O[N]%22=C(C(=[N]%23O%19)C)C)O[N]%24=C(C(=[N]%25O%20)C)C)=C(C=%21C)C)ccc2)[n]2cc([B]%16%19O[N]%20[Fe]%21%22%23%24[N](O[B](c%25c[n]%13ccc%25)(O[N]%21=C(C(=[N]%22O%16)C)C)O[N]%23=C(C(=[N]%24O%19)C)C)=C(C=%20C)C)ccc2)ccc1)[n]1cc(ccc1)[B]12O[N]%13[Fe]%16%19%20%21[N](=C(C=%13C)C)O[B](O[N]%19=C(C(=[N]%16O1)C)C)(O[N]%21=C(C(=[N]%20O2)C)C)c1c[n]([Pd]([n]2cc([B]%13%16O[N]%19[Fe]%20%21%22%23[N](O[B](c%24c[n]%17ccc%24)(O[N]%20=C(C(=[N]%21O%13)C)C)O[N]%22=C(C(=[N]%23O%16)C)C)=C(C=%19C)C)ccc2)([n]2cc(ccc2)[B]2%13O[N]%16[Fe]%17%19%20%21[N](=C(C=%16C)C)O[B](O[N]%19=C(C(=[N]%17O2)C)C)(O[N]%21=C(C(=[N]%20O%13)C)C)c2c[n]3ccc2)[n]2cc([B]3%13O[N]%16[Fe]%17%19%20%21[N](O[B](c%22c[n]%14ccc%22)(O[N]%17=C(C(=[N]%19O3)C)C)O[N]%20=C(C(=[N]%21O%13)C)C)=C(C=%16C)C)ccc2)ccc1)ccc%18)ccc%15)ccc%12)(O[N]8=C(C(=[N]9O5)C)C)O[N]%10=C(C(=[N]%11O6)C)C)=C(C=7C)C)ccc4.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].N#CC.N#CC.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[B](F)(F)(F)[F-].O.O.O.O.O.O.O.O.O.O.O.N#CC.N#CC.N#CC
• Title of publication: Large, heterometallic coordination cages based on ditopic metallo-ligands with 3-pyridyl donor groups
• Authors of publication: Wise, Matthew D.; Holstein, Julian J.; Pattison, Philip; Besnard, Celine; Solari, Euro; Scopelliti, Rosario; Bricogne, Gerard; Severin, Kay
• Journal of publication: Chem. Sci.
• Year of publication: 2015
• Journal volume: 6
• Journal issue: 2
• Pages of publication: 1004
• a: 37.76 ± 0.02 Å
• b: 37.914 ± 0.015 Å
• c: 49.64 ± 0.03 Å
• α: 109.87 ± 0.03°
• β: 111.57 ± 0.04°
• γ: 90.72 ± 0.04°
• Cell volume: 61382 ± 6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2907
• Residual factor for significantly intense reflections: 0.167
• Weighted residual factors for significantly intense reflections: 0.3795
• Weighted residual factors for all reflections included in the refinement: 0.4645
• Goodness-of-fit parameter for all reflections included in the refinement: 1.394
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No