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Information card for entry 1507864
Preview
Coordinates | 1507864.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C144 H184 N2 O8 |
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Calculated formula | C144 H184 N2 O8 |
SMILES | C(C#CC#CC#CC#CC#CC#CC(c1cc(cc(c1)C(C)(C)C)C(C)(C)C)(c1cc(cc(c1)C(C)(C)C)C(C)(C)C)c1cc(cc(c1)C(C)(C)C)C(C)(C)C)(c1cc(cc(c1)C(C)(C)C)C(C)(C)C)(c1cc(cc(c1)C(C)(C)C)C(C)(C)C)c1cc(cc(c1)C(C)(C)C)C(C)(C)C.c12nc3ccc1ccc1ccc(nc21)c1ccc(cc1)OCCCCCCOc1cc(OCCCCCCOc2ccc3cc2)ccc1.OC.OC.OC.OC |
Title of publication | Synthesis of polyyne rotaxanes. |
Authors of publication | Movsisyan, Levon D.; Kondratuk, Dmitry V.; Franz, Michael; Thompson, Amber L.; Tykwinski, Rik R.; Anderson, Harry L. |
Journal of publication | Organic letters |
Year of publication | 2012 |
Journal volume | 14 |
Journal issue | 13 |
Pages of publication | 3424 - 3426 |
a | 13.3026 ± 0.0006 Å |
b | 19.4275 ± 0.0009 Å |
c | 26.7908 ± 0.001 Å |
α | 97.176 ± 0.003° |
β | 102.427 ± 0.003° |
γ | 92.395 ± 0.003° |
Cell volume | 6691.7 ± 0.5 Å3 |
Cell temperature | 100 K |
Ambient diffraction temperature | 100 K |
Number of distinct elements | 4 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.1055 |
Residual factor for significantly intense reflections | 0.095 |
Weighted residual factors for all reflections | 0.2666 |
Weighted residual factors for significantly intense reflections | 0.2515 |
Weighted residual factors for all reflections included in the refinement | 0.2665 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.9986 |
Diffraction radiation wavelength | 0.6889 Å |
Diffraction radiation type | synchrotron |
Has coordinates | Yes |
Has disorder | Yes |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/1507864.html
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Users of the data should acknowledge the original authors of the
structural data.