Information card for entry 4112890

Structure parameters

• Formula: C90 H92 F12 N4 O24 P4 Pd2 S4
• Calculated formula: C90 H92 F12 N4 O24 P4 Pd2 S4
• SMILES: c1cc2cc[n]1[Pd]1([P](c3ccccc3)(CCC[P]1(c1ccccc1)c1ccccc1)c1ccccc1)[n]1ccc(C(=O)OCCCOC(=O)c3cc[n](cc3)[Pd]3([n]4ccc(C(=O)OCCCOC2=O)cc4)[P](CCC[P]3(c2ccccc2)c2ccccc2)(c2ccccc2)c2ccccc2)cc1.FC(F)(F)S(=O)(=O)[O-].FC(F)(S(=O)(=O)[O-])F.CO.O.FC(F)(F)S(=O)(=O)[O-].FC(F)(F)S(=O)(=O)[O-].CO.O
• Title of publication: Self-Assembly of Flexible Supramolecular Metallacyclic Ensembles: Structures and Adsorption Properties of Their Nanoporous Crystalline Frameworks
• Authors of publication: Biswaroop Chatterjee; Juan C. Noveron; Marino J. E. Resendiz; Jie Liu; Takuya Yamamoto; Daniel Parker; Martin Cinke; Cattien V. Nguyen; Atta M. Arif; Peter J. Stang
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2004
• Journal volume: 126
• Pages of publication: 10645 - 10656
• a: 10.5043 ± 0.0002 Å
• b: 12.0394 ± 0.0003 Å
• c: 20.2334 ± 0.0006 Å
• α: 91.9466 ± 0.001°
• β: 104.844 ± 0.0012°
• γ: 90.2628 ± 0.002°
• Cell volume: 2471.77 ± 0.11 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0893
• Residual factor for significantly intense reflections: 0.0551
• Weighted residual factors for significantly intense reflections: 0.1242
• Weighted residual factors for all reflections included in the refinement: 0.1417
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No