Information card for entry 7712537

Structure parameters

• Formula: C44 H52 Cl2 O4 Pd Se2
• Calculated formula: C44 H52 Cl2 O4 Pd Se2
• SMILES: [Pd]([Se]1Cc2ccccc2OCCCCCCCCOc2c(C1)cccc2)([Se]1Cc2c(OCCCCCCCCOc3c(C1)cccc3)cccc2)(Cl)Cl
• Title of publication: Palladium complex of macrocyclic selenium ligand: Catalyst for dehydroxymethylation of dihydroxy compounds
• Authors of publication: Joshi, Hemant; Kumar, Sunil; Singh, Sohan; Mahala, Suman; Janjani, Prachi; Rajagopala Reddy, S.; Rom, Tanmay; Paul, Avijit; Roy, Partha
• Journal of publication: Dalton Transactions
• Year of publication: 2023
• a: 24.3388 ± 0.0017 Å
• b: 10.2891 ± 0.0007 Å
• c: 18.3315 ± 0.0012 Å
• α: 90°
• β: 109.15 ± 0.002°
• γ: 90°
• Cell volume: 4336.6 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0368
• Residual factor for significantly intense reflections: 0.0284
• Weighted residual factors for significantly intense reflections: 0.0665
• Weighted residual factors for all reflections included in the refinement: 0.0692
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No