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Information card for entry 1558586
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Coordinates | 1558586.cif |
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Original paper (by DOI) | HTML |
Chemical name | tubular[4,8]arene |
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Formula | C53 H41.5 N4.5 O4 |
Calculated formula | C53 H41.5 N4.5 O4 |
Title of publication | Tubularenes |
Authors of publication | Mirzaei, Saber; Castro, Edison; Hernández Sánchez, Raúl |
Journal of publication | Chemical Science |
Year of publication | 2020 |
a | 16.087 ± 0.003 Å |
b | 25.358 ± 0.005 Å |
c | 21.354 ± 0.004 Å |
α | 90 ± 0.03° |
β | 90 ± 0.03° |
γ | 90 ± 0.03° |
Cell volume | 8711 ± 3 Å3 |
Cell temperature | 150 ± 2 K |
Ambient diffraction temperature | 149.98 K |
Number of distinct elements | 4 |
Space group number | 62 |
Hermann-Mauguin space group symbol | P n m a |
Hall space group symbol | -P 2ac 2n |
Residual factor for all reflections | 0.1829 |
Residual factor for significantly intense reflections | 0.0786 |
Weighted residual factors for significantly intense reflections | 0.1911 |
Weighted residual factors for all reflections included in the refinement | 0.2527 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.957 |
Diffraction radiation wavelength | 1.54184 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | Yes |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
254294 (current) | 2020-07-15 | cif/ Adding structures of 1558586 via cif-deposit CGI script. |
1558586.cif |
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Users of the data should acknowledge the original authors of the
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