Information card for entry 7020188

Structure parameters

• Formula: C88 H118 N24 O33 Pd2 S10
• Calculated formula: C73 H68.5 N23.5 O21.75 Pd2 S2.5
• SMILES: [Pd]123[n]4cccc(NC(=O)c5nc(C(=O)Nc6ccc[n]([Pd]([n]7cccc(NC(=O)c8nc(ccc8)C(=O)Nc8ccc[n]1c8)c7)([n]1cccc(NC(=O)c7nc(ccc7)C(=O)Nc7ccc[n]2c7)c1)[n]1cccc(NC(=O)c2nc(ccc2)C(=O)Nc2ccc[n]3c2)c1)c6)ccc5)c4.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.O
• Title of publication: Palladium(II) driven self-assembly of a saturated quadruple-stranded metallo helicate.
• Authors of publication: Tripathy, Debakanta; Pal, Amlan K.; Hanan, Garry S.; Chand, Dillip Kumar
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 37
• Pages of publication: 11273 - 11275
• a: 24.8177 ± 0.0008 Å
• b: 29.414 ± 0.001 Å
• c: 31.3524 ± 0.0011 Å
• α: 67.883 ± 0.002°
• β: 89.927 ± 0.002°
• γ: 82.5 ± 0.002°
• Cell volume: 20992.8 ± 1.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.1224
• Residual factor for significantly intense reflections: 0.0898
• Weighted residual factors for significantly intense reflections: 0.2519
• Weighted residual factors for all reflections included in the refinement: 0.2716
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No