Information card for entry 1554562

Structure parameters

• Formula: C25.5 H28 Cl N4 O2.5 Pd
• Calculated formula: C25.5 H25 Cl N4 O2.5 Pd
• SMILES: [Pd]12([n]3c4c(N2C(=O)CC1c1ccccc1)cccc4ccc3)[n]1ccc(N(C)C)cc1.ClCCl.O.O
• Title of publication: Practical synthesis of polysubstituted unsymmetric 1,10-phenanthrolines by palladium catalyzed intramolecular oxidative cross coupling of C(sp2)–H and C(sp3)–H bonds of carboxamides
• Authors of publication: Sun, Wen-Wu; Liu, Ji-Kai; Wu, Bin
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2019
• Journal volume: 6
• Journal issue: 4
• Pages of publication: 544
• a: 25.795 ± 0.004 Å
• b: 9.144 ± 0.0015 Å
• c: 21.256 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5013.6 ± 1.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0827
• Residual factor for significantly intense reflections: 0.072
• Weighted residual factors for significantly intense reflections: 0.2088
• Weighted residual factors for all reflections included in the refinement: 0.2181
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No