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Information card for entry 4106085
Preview
Coordinates | 4106085.cif |
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Original paper (by DOI) | HTML |
Formula | C55.64 H40.71 N4.94 O3.88 |
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Calculated formula | C55.652 H40.71 N4.942 O3.884 |
Title of publication | Self-Assembled Phenylethynylene Bis-urea Macrocycles Facilitate the Selective Photodimerization of Coumarin |
Authors of publication | Sandipan Dawn; Mahender B. Dewal; David Sobransingh; Monissa C. Paderes; Arief C. Wibowo; Mark D. Smith; Jeanette A. Krause; Perry J. Pellechia; Linda S. Shimizu |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2011 |
Journal volume | 133 |
Pages of publication | 7025 - 7032 |
a | 15.948 ± 0.002 Å |
b | 4.6845 ± 0.0007 Å |
c | 30.67 ± 0.004 Å |
α | 90° |
β | 97.887 ± 0.002° |
γ | 90° |
Cell volume | 2269.6 ± 0.5 Å3 |
Cell temperature | 150 ± 2 K |
Ambient diffraction temperature | 150 ± 2 K |
Number of distinct elements | 4 |
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 | 0.0905 |
Residual factor for significantly intense reflections | 0.0715 |
Weighted residual factors for significantly intense reflections | 0.2127 |
Weighted residual factors for all reflections included in the refinement | 0.2266 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.116 |
Diffraction radiation wavelength | 0.7749 Å |
Diffraction radiation type | synchrotron |
Has coordinates | Yes |
Has disorder | Yes |
Has Fobs | No |
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