Information card for entry 7044467

Structure parameters

• Formula: C96 H94 N24 O12 Pd2 S4
• Calculated formula: C96 H94 N24 O12 Pd2 S4
• SMILES: [Pd]123[n]4cccc(c4)NC(=O)Nc4c5c(ccc4)c(NC(=O)Nc4c[n]([Pd]([n]6cc(NC(=O)Nc7c8c(ccc7)c([N]C(=O)[N]c7c[n]1ccc7)ccc8)ccc6)([n]1cccc(c1)NC(=O)Nc1c6c(c(NC(=O)Nc7c[n]2ccc7)ccc6)ccc1)[n]1cc(NC(=O)Nc2c6cccc(c6ccc2)NC(=O)Nc2c[n]3ccc2)ccc1)ccc4)ccc5.S(=O)(C)C.S(=O)(C)C.S(=O)(C)C.S(=O)(C)C
• Title of publication: Hydrophobic metallo-supramolecular Pd2L4 Cages for zwitterionic guest encapsulation in organic solvents
• Authors of publication: Li, Yuhao; Zhang, Yan; Legrand, Yves-Marie; Van der Lee, Arie; Jiang, Ji-Jun; Chen, Cheng-Xia; Su, Cheng-Yong; Barboiu, Mihail
• Journal of publication: Dalton Trans.
• Year of publication: 2017
• a: 19.2335 ± 0.0004 Å
• b: 21.0093 ± 0.0005 Å
• c: 23.2406 ± 0.0005 Å
• α: 64.366 ± 0.002°
• β: 86.1457 ± 0.0017°
• γ: 65.272 ± 0.002°
• Cell volume: 7615.9 ± 0.4 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0759
• Residual factor for significantly intense reflections: 0.0654
• Weighted residual factors for all reflections: 0.0744
• Weighted residual factors for significantly intense reflections: 0.0673
• Weighted residual factors for all reflections included in the refinement: 0.0673
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1233
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No