Information card for entry 4118746

Structure parameters

• Formula: C74 H88 N4 O2 S Zn
• Calculated formula: C70.0722 H80 N4 O S Zn
• Title of publication: Synthesis of Thieno-Bridged Porphyrins: Changing the Antiaromatic Contribution by the Direction of the Thiophene Ring
• Authors of publication: Yusuke Mitsushige; Shigeru Yamaguchi; Byung Sun Lee; Young Mo Sung; Susanne Kuhri; Christoph A. Schierl; Dirk M. Guldi; Dongho Kim; Yutaka Matsuo
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 16540 - 16543
• a: 9.3691 ± 0.0002 Å
• b: 18.3238 ± 0.0003 Å
• c: 20.9081 ± 0.0004 Å
• α: 63.18 ± 0.001°
• β: 77.685 ± 0.001°
• γ: 82.022 ± 0.001°
• Cell volume: 3125.89 ± 0.11 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.1639
• Residual factor for significantly intense reflections: 0.1109
• Weighted residual factors for significantly intense reflections: 0.3012
• Weighted residual factors for all reflections included in the refinement: 0.3623
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No