Information card for entry 1544630

Structure parameters

• Formula: C43 H54 B4 Cl6 Fe2 N14 O12
• Calculated formula: C43 H54 B4 Cl6 Fe2 N14 O12
• SMILES: [Fe]12345[N]6O[B]7(O[N]1=C(C(=[N]5O[B](O[N]4=C(C=6C)C)(O[N]3=C(C(=[N]2O7)C)C)c1cc(ccc1)[B]12O[N]3[Fe]4567[N](O[B](O[N]5=C(C(=[N]4O1)C)C)(O[N]7=C(C(=[N]6O2)C)C)c1cnccc1)=C(C=3C)C)C)C)c1cnccc1.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: 8.4174 ± 0.0008 Å
• b: 19.6607 ± 0.0014 Å
• c: 20.1792 ± 0.0015 Å
• α: 60.961 ± 0.008°
• β: 79.048 ± 0.008°
• γ: 87.787 ± 0.007°
• Cell volume: 2860.9 ± 0.5 ų
• Cell temperature: 140 ± 0.2 K
• Ambient diffraction temperature: 140 ± 0.2 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: 0.11
• Residual factor for significantly intense reflections: 0.0813
• Weighted residual factors for significantly intense reflections: 0.1745
• Weighted residual factors for all reflections included in the refinement: 0.194
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No