Information card for entry 7711753

Structure parameters

• Formula: C24 H30 O6
• Calculated formula: C24 H30 O6
• SMILES: O1[C@@]2(OC(=O)C3=C[C@@H]4[C@H]([C@@]5(OC(=O)C6=C[C@H](O)CC[C@]156)[C@]23CC4)CCC)CCCC.O1[C@]2(OC(=O)C3=C[C@H]4[C@@H]([C@]5(OC(=O)C6=C[C@@H](O)CC[C@@]156)[C@@]23CC4)CCC)CCCC
• Title of publication: Palladium(II) ortho-cyano-aminothiophenolate (ocap) complexes
• Authors of publication: Hogarth, Graeme; Al-Jibori, Subhi A.; Al-Janabi, Ahmed; Irzoqi, Ahmed A.; Basak-Modi, Sucharita; Orton, Georgia; Ghosh, Shishir; Wagner, Christoph; Abdullah, Ali I. A.
• Journal of publication: Dalton Transactions
• Year of publication: 2022
• a: 12.5737 ± 0.0001 Å
• b: 8.7917 ± 0.0001 Å
• c: 18.8453 ± 0.0002 Å
• α: 90°
• β: 94.999 ± 0.001°
• γ: 90°
• Cell volume: 2075.31 ± 0.04 ų
• Cell temperature: 100.1 ± 0.5 K
• Ambient diffraction temperature: 100.1 ± 0.5 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0497
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.1249
• Weighted residual factors for all reflections included in the refinement: 0.1285
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No