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Information card for entry 1503833
Preview
| Coordinates | 1503833.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C95 H14 N O2 S6 Sc3 |
|---|---|
| Calculated formula | C95 H14 N O2 S6 Sc3 |
| SMILES | N([Sc])([Sc])[Sc].c12c3c4c5c6c7c8c9c%10c%11c%12c%13c%14c%15c%16c%17c%18c%19c(c1c1c3c3c5c7c5c9c%11c7c%13c%15c9c%17c%19c1c1c3c5c7c91)c1c3c%18c5c%16c7c%14c9c%12c%11c%10c%10c8c8c6c6c4c4c(c1c1c3c3c5c7c5c9c%11c7c%10c8c8c6c4c1c1c8c7c5c31)C2(c1ccccc1)CCCC(=O)OC.S=C=S.S=C=S.S=C=S |
| Title of publication | Syntheses and structures of phenyl-C81-butyric acid methyl esters (PCBMs) from M3N@C80. |
| Authors of publication | Shu, Chunying; Xu, Wei; Slebodnick, Carla; Champion, Hunter; Fu, Wujun; Reid, Jonathan E.; Azurmendi, Hugo; Wang, Chunru; Harich, Kim; Dorn, Harry C.; Gibson, Harry W. |
| Journal of publication | Organic letters |
| Year of publication | 2009 |
| Journal volume | 11 |
| Journal issue | 8 |
| Pages of publication | 1753 - 1756 |
| a | 10.9346 ± 0.0003 Å |
| b | 14.4078 ± 0.0003 Å |
| c | 17.2479 ± 0.0004 Å |
| α | 91.3635 ± 0.0018° |
| β | 93.6193 ± 0.0018° |
| γ | 91.7519 ± 0.0019° |
| Cell volume | 2709.71 ± 0.11 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0593 |
| Residual factor for significantly intense reflections | 0.0567 |
| Weighted residual factors for significantly intense reflections | 0.1425 |
| Weighted residual factors for all reflections included in the refinement | 0.1447 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.053 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (current) | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1503833.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1503833.cif |
| 39122 | 2012-03-07 | ../uploads/cif-deposit/cod/cif Adding structures of 1503833 via cif-deposit CGI script. |
1503833.cif |
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Users of the data should acknowledge the original authors of the
structural data.