Information card for entry 1544629

Structure parameters

• Formula: C56 H68 B4 Cl8 Fe2 N14 O12
• Calculated formula: C56 H68 B4 Cl8.0001 Fe2 N14 O12
• SMILES: [Fe]12345[N]6O[B]7(O[N]4=C4C(=[N]5O[B](O[N]1=C1C=6CCCC1)(O[N]3=C1C(=[N]2O7)CCCC1)c1cc(ccc1)[B]12O[N]3[Fe]5678[N](O[B](O[N]6=C6C(=[N]5O1)CCCC6)(O[N]8=C1C(=[N]7O2)CCCC1)c1cnccc1)=C1C=3CCCC1)CCCC4)c1cnccc1.ClCCl.ClCCl.ClCCl.ClCCl
• Title of publication: PdII2L4-type coordination cages up to three nanometers in size
• Authors of publication: Jansze, Suzanne M.; Wise, Matthew D.; Vologzhanina, Anna V.; Scopelliti, Rosario; Severin, Kay
• Journal of publication: Chem. Sci.
• Year of publication: 2017
• Journal volume: 8
• Journal issue: 3
• Pages of publication: 1901
• a: 19.4453 ± 0.0005 Å
• b: 15.7177 ± 0.0002 Å
• c: 23.5873 ± 0.0007 Å
• α: 90°
• β: 109.174 ± 0.003°
• γ: 90°
• Cell volume: 6809.2 ± 0.3 ų
• Cell temperature: 140 ± 0.2 K
• Ambient diffraction temperature: 140 ± 0.2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1089
• Residual factor for significantly intense reflections: 0.0848
• Weighted residual factors for significantly intense reflections: 0.176
• Weighted residual factors for all reflections included in the refinement: 0.1888
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No