Information card for entry 4115171

Structure parameters

• Formula: C172 H224 Fe4 N48 O80 Pd6
• Calculated formula: C172 Fe4 N42 O105 Pd6
• SMILES: c1cc2cc[n]1[Pd]1([n]3ccccc3c3[n]1cccc3)[n]1ccc(cc1)c1nc3c4cc[n](cc4)[Pd]4([n]5c(c6cccc[n]46)cccc5)[n]4ccc(cc4)c4nc5c6cc[n](cc6)[Pd]6([n]7c(c8cccc[n]68)cccc7)[n]6ccc(cc6)c6nc(c7cc[n](cc7)[Pd]7([n]8c(c9cccc[n]79)cccc8)[n]7ccc(cc7)c7nc2nc(n7)c2cc[n](cc2)[Pd]2([n]7ccccc7c7cccc[n]27)[n]2ccc(cc2)c(n4)n5)nc(c2cc[n](cc2)[Pd]2([n]4ccccc4c4cccc[n]24)[n]2ccc(cc2)c(n3)n1)n6.O.O.O.O.O.O.O.O.O.[Fe]12345678([cH]9[cH]4[cH]3[cH]2[cH]19)[cH]1[cH]5[cH]6[cH]8[cH]71.[Fe]12345678([cH]9[cH]1[cH]2[cH]3[cH]49)[cH]1[cH]5[cH]6[cH]7[cH]81.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.N(=O)(=O)[O-].N(=O)(=O)[O-].N(=O)(=O)[O-].O.O.O.O.O.O.O.O.O.[Fe]12345678([cH]9[cH]4[cH]3[cH]2[cH]19)[cH]1[cH]5[cH]6[cH]7[cH]81.[Fe]12345678([cH]9[cH]1[cH]2[cH]3[cH]49)[cH]1[cH]5[cH]6[cH]7[cH]81.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.N(=O)(=O)[O-].N(=O)(=O)[O-].N(=O)(=O)[O-]
• Title of publication: Electrochemically Driven Clathration/Declathration of Ferrocene and Its Derivatives by a Nanometer-Sized Coordination Cage
• Authors of publication: Wei-Yin Sun; Takahiro Kusukawa; Makoto Fujita
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2002
• Journal volume: 124
• Pages of publication: 11570 - 11571
• a: 28.918 ± 0.007 Å
• b: 28.918 ± 0.007 Å
• c: 30.428 ± 0.011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 25445 ± 13 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 6
• Space group number: 92
• Hermann-Mauguin space group symbol: P 41 21 2
• Hall space group symbol: P 4abw 2nw
• Residual factor for all reflections: 0.1443
• Residual factor for significantly intense reflections: 0.113
• Weighted residual factors for significantly intense reflections: 0.2739
• Weighted residual factors for all reflections included in the refinement: 0.3007
• Goodness-of-fit parameter for all reflections included in the refinement: 2.185
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No