Information card for entry 4035590

Structure parameters

• Formula: C41 H48 Br4 N6 Pd2
• Calculated formula: C41 H48 Br4 N6 Pd2
• SMILES: C1(N(c2cc3C(CCCC)(c4c(ccc(N5C(N(C=C5)CC)=[Pd]([n]5ccccc5)(Br)Br)c4)c3cc2)CCCC)C=CN1CC)=[Pd]([n]1ccccc1)(Br)Br
• Title of publication: Palladium(II)/N-Heterocyclic Carbene Catalyzed One-Pot Sequential α-Arylation/Alkylation: Access to 3,3-Disubstituted Oxindoles.
• Authors of publication: Reddy Panyam, Pradeep Kumar; Ugale, Bharat; Gandhi, Thirumanavelan
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 15
• Pages of publication: 7622 - 7632
• a: 16.9451 ± 0.0012 Å
• b: 31.169 ± 0.002 Å
• c: 9.0524 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4781.1 ± 0.6 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 5
• Space group number: 52
• Hermann-Mauguin space group symbol: P n n a
• Hall space group symbol: -P 2a 2bc
• Residual factor for all reflections: 0.0475
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.1108
• Weighted residual factors for all reflections included in the refinement: 0.1131
• Goodness-of-fit parameter for all reflections included in the refinement: 1.135
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No