Information card for entry 4109437

Structure parameters

• Formula: C74 H81 Cl3 Cu N6 O Pd
• Calculated formula: C74 H81 Cl3 Cu N6 O Pd
• SMILES: c12=C3c4c5cc6=C(c7ccc8C(=c9ccc%10C(=c(cc1c1cccc[n]1[Pd]3(Cl)[n]1c5cccc1)n2[Cu]([n]9%10)(n78)[n]46)c1cc(cc(c1)C(C)(C)C)C(C)(C)C)c1cc(cc(c1)C(C)(C)C)C(C)(C)C)c1cc(cc(c1)C(C)(C)C)C(C)(C)C.C(CCl)Cl.O
• Title of publication: Porphyrin Pincer Complexes: Peripherally Cyclometalated Porphyrins and Their Catalytic Activities Controlled by Central Metals
• Authors of publication: Shigeru Yamaguchi; Taisuke Katoh; Hiroshi Shinokubo; Atsuhiro Osuka
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 6392 - 6393
• a: 19.161 ± 0.003 Å
• b: 13.9554 ± 0.0018 Å
• c: 49.017 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 13107 ± 3 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 7
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1061
• Residual factor for significantly intense reflections: 0.0779
• Weighted residual factors for significantly intense reflections: 0.2023
• Weighted residual factors for all reflections included in the refinement: 0.2175
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No