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Information card for entry 4029129
Preview
Coordinates | 4029129.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C73 H20 Cl9 N O9 |
---|---|
Calculated formula | C73 H20 Cl9 N O9 |
SMILES | ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.O(OC(C)(C)C)C12c3c4c5c1c1c6c7c(c8c9c%10c7c7c%11c6c5c5c6c4c4c%12c%13c%14c%15c%16c(c%13C(=O)c3%12)C(=O)c3c%16c%12c%13c%15c%15c%16c(c(c%17c7c%10c(c%12c9c3C8=O)c%13c%16%17)c%115)c6c4c%14%15)C1(O)C1C(=Nc3ccccc3)C(O)(O)C(=O)C2=1 |
Title of publication | Near-Infrared Absorbing Compounds Based on π-Extended Tetrathiafulvalene Open-Cage Fullerenes. |
Authors of publication | Yu, Yuming; Xu, Liang; Huang, Xincheng; Gan, Liangbing |
Journal of publication | The Journal of organic chemistry |
Year of publication | 2014 |
Journal volume | 79 |
Journal issue | 5 |
Pages of publication | 2156 - 2162 |
a | 13.942 ± 0.003 Å |
b | 14.382 ± 0.003 Å |
c | 15.52 ± 0.003 Å |
α | 68.08 ± 0.03° |
β | 71.71 ± 0.03° |
γ | 71.78 ± 0.03° |
Cell volume | 2672.8 ± 1.2 Å3 |
Cell temperature | 173 ± 2 K |
Ambient diffraction temperature | 173 ± 2 K |
Number of distinct elements | 5 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.1821 |
Residual factor for significantly intense reflections | 0.1397 |
Weighted residual factors for significantly intense reflections | 0.3273 |
Weighted residual factors for all reflections included in the refinement | 0.3451 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.761 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4029129.html
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Users of the data should acknowledge the original authors of the
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