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Information card for entry 4128676
Preview
Coordinates | 4128676.cif |
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Original paper (by DOI) | HTML |
Formula | C45.33 H46.67 |
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Calculated formula | C45.3333 H46.6667 |
Title of publication | Dicyclopenta[4,3,2,1- ghi:4',3',2',1'- pqr]perylene: A Bowl-Shaped Fragment of Fullerene C<sub>70</sub> with Global Antiaromaticity. |
Authors of publication | Zou, Ya; Zeng, Wangdong; Gopalakrishna, Tullimilli Y.; Han, Yi; Jiang, Qing; Wu, Jishan |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2019 |
Journal volume | 141 |
Journal issue | 18 |
Pages of publication | 7266 - 7270 |
a | 21.6386 ± 0.0015 Å |
b | 15.0626 ± 0.001 Å |
c | 22.67 ± 0.0016 Å |
α | 90° |
β | 117.681 ± 0.003° |
γ | 90° |
Cell volume | 6543.2 ± 0.8 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 2 |
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 | 0.0545 |
Residual factor for significantly intense reflections | 0.0493 |
Weighted residual factors for significantly intense reflections | 0.1493 |
Weighted residual factors for all reflections included in the refinement | 0.1581 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.876 |
Diffraction radiation wavelength | 1.54178 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | Yes |
Has Fobs | No |
Revision | Date | Message | Files |
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221757 (current) | 2019-11-03 | cif/ Adding structures of 4128676 via cif-deposit CGI script. |
4128676.cif |
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