Information card for entry 4112894

Structure parameters

• Formula: C98 H88 F12 N8 O24 P4 Pd2 S4
• Calculated formula: C98 H88 F12 N8 O24 P4 Pd2 S4
• SMILES: c1cc2cc[n]1[Pd]1([P](c3ccccc3)(c3ccccc3)CCC[P]1(c1ccccc1)c1ccccc1)[n]1ccc(COC(=O)c3nc(C(=O)OCc4cc[n](cc4)[Pd]4([n]5ccc(COC(=O)c6nc(C(=O)OC2)ccc6)cc5)[P](CCC[P]4(c2ccccc2)c2ccccc2)(c2ccccc2)c2ccccc2)ccc3)cc1.FC(F)(S(=O)(=O)[O-])F.FC(F)(F)S(=O)(=O)[O-].N(=O)(=O)C.FC(F)(F)S(=O)(=O)[O-].FC(F)(F)S(=O)(=O)[O-].N(=O)(=O)C
• 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: 11.7834 ± 0.0002 Å
• b: 15.3708 ± 0.0003 Å
• c: 15.4053 ± 0.0003 Å
• α: 88.4998 ± 0.0008°
• β: 81.9321 ± 0.0008°
• γ: 70.4728 ± 0.0013°
• Cell volume: 2603.06 ± 0.09 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: 0.0945
• Residual factor for significantly intense reflections: 0.0615
• Weighted residual factors for significantly intense reflections: 0.1384
• Weighted residual factors for all reflections included in the refinement: 0.1576
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No