Information card for entry 4027352

Structure parameters

• Common name: [5,10,15-tris(4-methoxycarbonylphenyl)-5-oxaporphyrinato]zinc(II)
• Chemical name: [5,10,15-tris(4-methoxycarbonylphenyl)-5-oxaporphyrinato] (trifluoroacetato)zinc(II)
• Formula: C50 H29 F3 N4 O9 Zn
• Calculated formula: C50 H29 F3 N4 O9 Zn
• Title of publication: Synthesis, Reactivity, and Spectroscopic Properties of meso-Triaryl-5-oxaporphyrins
• Authors of publication: Kazuhisa Kakeya; Aya Nakagawa; Tadashi Mizutani; Yutaka Hitomi; Masahito Kodera
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 6510 - 6519
• a: 21.2044 ± 0.0004 Å
• b: 10.4376 ± 0.0002 Å
• c: 21.7778 ± 0.0005 Å
• α: 90°
• β: 112.687 ± 0.001°
• γ: 90°
• Cell volume: 4446.99 ± 0.16 ų
• Cell temperature: 113 K
• Ambient diffraction temperature: 113 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1405
• Residual factor for significantly intense reflections: 0.0852
• Weighted residual factors for significantly intense reflections: 0.2359
• Weighted residual factors for all reflections included in the refinement: 0.2791
• Goodness-of-fit parameter for all reflections included in the refinement: 0.986
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No