Information card for entry 7004404

Structure parameters

• Formula: C59 H66 N4 O5 Pd2
• Calculated formula: C59 H66 N4 O5 Pd2
• SMILES: [Pd]12([O]=C(C)O[Pd]3([O]=C(O1)C)[N](=C1N(Cc4c1cccc4)c1c3cc(cc1)C(C)C)c1ccc(cc1)C(C)C)[N](=C1N(Cc3c1cccc3)c1c2cc(cc1)C(C)C)c1ccc(cc1)C(C)C.O=C(C)C
• 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: 13.7107 ± 0.0002 Å
• b: 19.1758 ± 0.0003 Å
• c: 21.3745 ± 0.0003 Å
• α: 90°
• β: 106.883 ± 0.001°
• γ: 90°
• Cell volume: 5377.44 ± 0.14 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.0696
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for significantly intense reflections: 0.0878
• Weighted residual factors for all reflections included in the refinement: 0.1004
• 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