Information card for entry 1518257

Structure parameters

• Formula: C350 H400 B24 Fe12 N105 O99 Pd6
• Calculated formula: C350 H400 B24 Fe12 N105 O99 Pd6
• SMILES: [Fe]12345[N]6O[B]78c9c[n]([Pd]%10%11[n]%12cc(ccc%12)[B]%12%13O[N]%14[Fe]%15%16%17%18[N](=C%19C=%14CCCC%19)O[B](O[N]%16=C%14C(=[N]%15O%12)CCCC%14)(O[N]%18=C%12C(=[N]%17O%13)CCCC%12)c%12c[n]([Pd]%13%14[n]%15cc(ccc%15)[B]%15%16O[N]%17[Fe]%18%19%20%21[N](=C%22C=%17CCCC%22)O[B](O[N]%19=C%17C(=[N]%18O%15)CCCC%17)(O[N]%21=C%15C(=[N]%20O%16)CCCC%15)c%15c[n]([Pd]%16%17[n]%18cc(ccc%18)[B]%18%19O[N]%20[Fe]%21%22%23%24[N](=C%25C=%20CCCC%25)O[B](O[N]%22=C%20C(=[N]%21O%18)CCCC%20)(O[N]%24=C%18C(=[N]%23O%19)CCCC%18)c%18c[n]([Pd]([n]%19cc([B](O[N]1=C1C=6CCCC1)(O[N]3=C1C(=[N]2O7)CCCC1)O[N]5=C1C(=[N]4O8)CCCC1)ccc%19)([n]1cc(ccc1)[B]12O[N]3[Fe]4567[N](=C8C=3CCCC8)O[B](O[N]5=C3C(=[N]4O1)CCCC3)(O[N]7=C1C(=[N]6O2)CCCC1)c1c[n]([Pd]([n]2cc(ccc2)[B]23O[N]4[Fe]5678[N](=C%19C=4CCCC%19)O[B](O[N]6=C4C(=[N]5O2)CCCC4)(O[N]8=C2C(=[N]7O3)CCCC2)c2c[n]%13ccc2)([n]2cc([B]34O[N]5[Fe]678%13[N](O[B](c%19c[n]%10ccc%19)(O[N]6=C6C(=[N]7O3)CCCC6)O[N]8=C3C(=[N]%13O4)CCCC3)=C3C=5CCCC3)ccc2)[n]2cc(ccc2)[B]23O[N]4[Fe]5678[N](=C%10C=4CCCC%10)O[B](O[N]6=C4C(=[N]5O2)CCCC4)(O[N]8=C2C(=[N]7O3)CCCC2)c2c[n]%16ccc2)ccc1)[n]1cc([B]23O[N]4[Fe]5678[N](O[B](c%10c[n]([Pd]([n]%13cc([B]%16%19O[N]%20[Fe]%21%22%23%24[N](O[B](c%25c[n]%14ccc%25)(O[N]%21=C%14C(=[N]%22O%16)CCCC%14)O[N]%23=C%14C(=[N]%24O%19)CCCC%14)=C%14C=%20CCCC%14)ccc%13)([n]%13cc([B]%14%16O[N]%19[Fe]%20%21%22%23[N](O[B](c%24c[n]%17ccc%24)(O[N]%20=C%17C(=[N]%21O%14)CCCC%17)O[N]%22=C%14C(=[N]%23O%16)CCCC%14)=C%14C=%19CCCC%14)ccc%13)[n]%13cc(ccc%13)[B]%13%14O[N]%16[Fe]%17%19%20%21[N](=C%22C=%16CCCC%22)O[B](O[N]%19=C%16C(=[N]%17O%13)CCCC%16)(O[N]%21=C%13C(=[N]%20O%14)CCCC%13)c%13c[n]%11ccc%13)ccc%10)(O[N]5=C5C(=[N]6O2)CCCC5)O[N]7=C2C(=[N]8O3)CCCC2)=C2C=4CCCC2)ccc1)ccc%18)ccc%15)ccc%12)ccc9.c1(ccccc1)C.c1(ccccc1)C.N(=O)(=O)[O-].N(=O)(=O)[O-].N(=O)(=O)[O-].N(=O)(=O)[O-].N(=O)(=O)[O-].N(=O)(=O)[O-].N(=O)(=O)[O-].N(=O)(=O)[O-].N(=O)(=O)[O-]
• 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: 26.3697 ± 0.0006 Å
• b: 37.7311 ± 0.0009 Å
• c: 41.401 ± 0.0016 Å
• α: 113.826 ± 0.003°
• β: 96.68 ± 0.002°
• γ: 90.021 ± 0.002°
• Cell volume: 37375 ± 2 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.15
• Residual factor for significantly intense reflections: 0.1105
• Weighted residual factors for significantly intense reflections: 0.3243
• Weighted residual factors for all reflections included in the refinement: 0.3519
• Goodness-of-fit parameter for all reflections included in the refinement: 1.299
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No