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Information card for entry 1550949
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Coordinates | 1550949.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | Eu@C2(13)-C84-W |
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Chemical name | Eu@C2(13)-C84-W |
Formula | C114 H24 Eu O3 P2 S2 W |
Calculated formula | C114 H24 Eu O3 P2 S2 W |
SMILES | [W]12([c]34[c]51c1c6c7c3c3c8c4c4c9c5c5c1c1c%10c6c6c%11c7c7c3c3c%12c%13c%14c%15c3c8c3c4c4c9c8c5c5c1c1c9c%16c%17c%18c%19c9c5c5c8c8c4c4c3c%15c3c%14c9c%14c%13c%13c%15c%14c(c%17c%14c%17c(c(c%15%14)c%11c%13c7%12)c6c%10c1c%16%17)c1c%18c6c(c8c4c3c6c91)c%195)([P](c1ccccc1)(c1ccccc1)CC[P]2(c1ccccc1)c1ccccc1)(C#[O])(C#[O])C#[O].[Eu].S=C=S |
Title of publication | Highly regioselective complexation of tungsten with Eu@C82/Eu@C84: interplay between endohedral and exohedral metallic units induced by electron transfer |
Authors of publication | Lu, Xing; Bao, Lipiao; Yu, Pengyuan; Li, Ying; Pan, Changwang; Shen, Wangqiang; Jin, Peng; Liang, Shuquan |
Journal of publication | Chemical Science |
Year of publication | 2019 |
a | 22.3565 ± 0.0008 Å |
b | 11.4569 ± 0.0004 Å |
c | 27.656 ± 0.001 Å |
α | 90° |
β | 112.819 ± 0.001° |
γ | 90° |
Cell volume | 6529.3 ± 0.4 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 7 |
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 | 0.079 |
Residual factor for significantly intense reflections | 0.0592 |
Weighted residual factors for significantly intense reflections | 0.1508 |
Weighted residual factors for all reflections included in the refinement | 0.1609 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.062 |
Diffraction radiation wavelength | 0.6525 Å |
Diffraction radiation type | synchrotron |
Has coordinates | Yes |
Has disorder | Yes |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
214802 (current) | 2019-04-27 | cif/ Adding structures of 1550947, 1550948, 1550949, 1550950 via cif-deposit CGI script. |
1550949.cif |
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