Information card for entry 4109436

Structure parameters

• Formula: C76 H90 Cl2 N6 O2 Zn
• Calculated formula: C76 H90 Cl2 N6 O2 Zn
• SMILES: c12=Cc3c(cc4C(=c5ccc6C(=c7ccc8=C(c(cc1c1ccccn1)[n]2[Zn](n34)(n78)([n]56)[OH]C)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)c1ccccn1.OC.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: 9.3663 ± 0.0009 Å
• b: 16.4724 ± 0.0015 Å
• c: 23.583 ± 0.002 Å
• α: 107.988 ± 0.001°
• β: 93.323 ± 0.002°
• γ: 100.872 ± 0.001°
• Cell volume: 3372.1 ± 0.5 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.057
• Residual factor for significantly intense reflections: 0.0473
• Weighted residual factors for significantly intense reflections: 0.1226
• Weighted residual factors for all reflections included in the refinement: 0.132
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No