Information card for entry 1508099

Structure parameters

• Formula: C132 H160 N48 O36 Pd6 S16
• Calculated formula: C132 H160 N48 O36 Pd6 S16
• SMILES: [Pd]12([n]3ccc(cc3)c3nc4nc(n3)c3cc[n]([Pd]5([n]6ccc(cc6)c6nc7nc(n6)c6cc[n]([Pd]8([n]9ccc(cc9)c9nc(nc(n9)c9cc[n]([Pd]%10([n]%11ccc(cc%11)c%11nc(nc(n%11)c%11cc[n]2cc%11)c2cc[n]([Pd]%11([n]%12ccc7cc%12)[N](C)(C)CC[N]%11(C)C)cc2)[N](CC[N]%10(C)C)(C)C)cc9)c2cc[n]([Pd]7([n]9ccc4cc9)[N](C)(C)CC[N]7(C)C)cc2)[N](CC[N]8(C)C)(C)C)cc6)[N](CC[N]5(C)C)(C)C)cc3)[N](CC[N]1(C)C)(C)C.S1C(SC=C1)=C1SC=CS1.S1C(SC=C1)=C1SC=CS1.S1C(SC=C1)=C1SC=CS1.S1C(SC=C1)=C1SC=CS1.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=N(=O)[O-].O=N(=O)[O-].O=N(=O)[O-].O=N(=O)[O-]
• Title of publication: Networked molecular cages as crystalline sponges for fullerenes and other guests.
• Authors of publication: Inokuma, Yasuhide; Arai, Tatsuhiko; Fujita, Makoto
• Journal of publication: Nature chemistry
• Year of publication: 2010
• Journal volume: 2
• Journal issue: 9
• Pages of publication: 780 - 783
• a: 27.886 ± 0.004 Å
• b: 27.886 ± 0.004 Å
• c: 30.086 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 23396 ± 6 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 6
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.0633
• Residual factor for significantly intense reflections: 0.0535
• Weighted residual factors for significantly intense reflections: 0.138
• Weighted residual factors for all reflections included in the refinement: 0.1457
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No