Information card for entry 1572013

Structure parameters

• Formula: C148 H128 N24 O62 Pd4 S6
• Calculated formula: C148 H128 N24 O62 Pd4 S6
• SMILES: [Pd]123[n]4cccc(c4)COC(=O)c4c[n]5[Pd]67[n]8cc(C(=O)OCc9ccc[n]2c9)cc(c8)C(=O)Oc2ccc(cc2)OC(=O)c2c[n]([Pd]8([n]9cc(C(=O)Oc%10ccc(cc%10)OC(=O)c%10cc(C(=O)OCc%11ccc[n]3c%11)c[n]7c%10)ccc9)[n]3cccc(c3)C(=O)Oc3ccc(cc3)OC(=O)c3c[n]([Pd]([n]7cc(C(=O)Oc9ccc(cc9)OC(=O)c(c4)c5)ccc7)([n]4cc(C(=O)Oc5ccc(cc5)OC(=O)c5cc(C(=O)OCc7ccc[n]1c7)c[n]6c5)ccc4)[n]1cc(C(=O)Oc4ccc(cc4)OC(=O)c4ccc[n]8c4)ccc1)ccc3)ccc2.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-].S(=O)(C)C.S(=O)(C)C.S(=O)(C)C.S(=O)(C)C.S(=O)(C)C.S(=O)(C)C
• Title of publication: A pair of conjoined trinuclear sub-frameworks in a pentanuclear double-cavity discrete coordination cage.
• Authors of publication: Sharma, Shruti; Krishnaswamy, Shobhana; Prusty, Soumyakanta; Chand, Dillip Kumar
• Journal of publication: Chemical science
• Year of publication: 2024
• Journal volume: 15
• Journal issue: 29
• Pages of publication: 11287 - 11301
• a: 18.26 ± 0.02 Å
• b: 21.68 ± 0.02 Å
• c: 30.26 ± 0.04 Å
• α: 106.49 ± 0.06°
• β: 91.26 ± 0.07°
• γ: 105.9 ± 0.04°
• Cell volume: 10982 ± 2 ų
• Cell temperature: 220 ± 2 K
• Ambient diffraction temperature: 220 ± 2 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: 0.177
• Residual factor for significantly intense reflections: 0.1007
• Weighted residual factors for significantly intense reflections: 0.2463
• Weighted residual factors for all reflections included in the refinement: 0.2999
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No