Information card for entry 4118747

Structure parameters

• Formula: C68 H58 N5 O2 S Zn
• Calculated formula: C64 H69 N5 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: 9.8862 ± 0.0003 Å
• b: 15.2264 ± 0.0004 Å
• c: 19.7875 ± 0.0006 Å
• α: 83.203 ± 0.001°
• β: 85.808 ± 0.002°
• γ: 79.181 ± 0.002°
• Cell volume: 2901.17 ± 0.15 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: 0.1625
• Residual factor for significantly intense reflections: 0.099
• Weighted residual factors for significantly intense reflections: 0.2548
• Weighted residual factors for all reflections included in the refinement: 0.3182
• Goodness-of-fit parameter for all reflections included in the refinement: 0.931
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No