Information card for entry 4109438

Structure parameters

• Formula: C76 H86 Cl3 N7 Pd
• Calculated formula: C76 H86 Cl3 N7 Pd
• SMILES: c12=C3c4c5cc(C(=c6ccc(n6)C(=c6ccc(=C(c(n2)cc1c1cccc[n]1[Pd]3(Cl)[n]1c5cccc1)c1cc(cc(c1)C(C)(C)C)C(C)(C)C)[nH]6)c1cc(cc(c1)C(C)(C)C)C(C)(C)C)c1cc(cc(c1)C(C)(C)C)C(C)(C)C)[nH]4.CC#N.C(CCl)Cl
• 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: 14.106 ± 0.005 Å
• b: 19.03 ± 0.005 Å
• c: 48.863 ± 0.005 Å
• α: 90 ± 0.005°
• β: 90 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 13117 ± 6 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P c a b
• Hall space group symbol: -P 2bc 2ac
• Residual factor for all reflections: 0.1125
• Residual factor for significantly intense reflections: 0.0883
• Weighted residual factors for significantly intense reflections: 0.208
• Weighted residual factors for all reflections included in the refinement: 0.2219
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No