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Information card for entry 1502431
Preview
Coordinates | 1502431.cif |
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Original paper (by DOI) | HTML |
Formula | C54 H67 Br O10 |
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Calculated formula | C54 H67 Br O10 |
SMILES | BrCCCCCCCCCCOc1cc2c(OC)cc1Cc1cc(OC)c(Cc3cc(OC)c(Cc4cc(OC)c(Cc5cc(OC)c(C2)cc5OC)cc4OC)cc3OC)cc1OC |
Title of publication | Formation of a cyclic dimer containing two mirror image monomers in the solid state controlled by van der Waals forces. |
Authors of publication | Zhang, Zibin; Yu, Guocan; Han, Chengyou; Liu, Jiyong; Ding, Xia; Yu, Yihua; Huang, Feihe |
Journal of publication | Organic letters |
Year of publication | 2011 |
Journal volume | 13 |
Journal issue | 18 |
Pages of publication | 4818 - 4821 |
a | 12.6266 ± 0.0003 Å |
b | 23.2738 ± 0.0005 Å |
c | 19.6457 ± 0.0004 Å |
α | 90° |
β | 95.122 ± 0.002° |
γ | 90° |
Cell volume | 5750.2 ± 0.2 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 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 | 0.0559 |
Residual factor for significantly intense reflections | 0.0469 |
Weighted residual factors for significantly intense reflections | 0.1344 |
Weighted residual factors for all reflections included in the refinement | 0.1419 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.056 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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