Information card for entry 7004402

Structure parameters

• Formula: C53 H46 Cl2 N4 O8 Pd2
• Calculated formula: C53 H46 Cl2 N4 O8 Pd2
• SMILES: [Pd]12([O]=C(C)O[Pd]3([O]=C(O1)C)[N](=C1N(Cc4c1cccc4)c1c3cc(cc1)C(=O)C)c1ccc(cc1)C(=O)C)[N](=C1N(Cc3c1cccc3)c1c2cc(cc1)C(=O)C)c1ccc(cc1)C(=O)C.ClCCl
• Title of publication: Synthesis of palladacycles employing iminoisoindolines as monoanionic bidentate ligands
• Authors of publication: Chitanda, Jackson M.; Prokopchuk, Demyan E.; Quail, J. Wilson; Foley, Stephen R.
• Journal of publication: Dalton Transactions
• Year of publication: 2008
• Journal issue: 43
• Pages of publication: 6023 - 6029
• a: 18.6888 ± 0.0008 Å
• b: 13.9845 ± 0.0011 Å
• c: 21.6903 ± 0.0011 Å
• α: 90°
• β: 124.159 ± 0.003°
• γ: 90°
• Cell volume: 4690.9 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0695
• Residual factor for significantly intense reflections: 0.0506
• Weighted residual factors for significantly intense reflections: 0.1144
• Weighted residual factors for all reflections included in the refinement: 0.1247
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No