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Information card for entry 4106573
Preview
| Coordinates | 4106573.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C98 H37 Cl3 N2 |
|---|---|
| Calculated formula | C98 H37 Cl3 N2 |
| SMILES | c1(C23[C-]4c5c6c7c8c9c%10c%11c%12c%13c%14c%15c%16c%17c%18c%19c%20c%21c%22c%23c%24c%25c(c%26c%27c%25c%22c%22c%25c%28c%29c(c%13c%13c%28c%28c%30c(c(c%31c%32c(c%10c(c59)c2%31)c%12c%13c%30%32)c3%26)c%27c%22%28)c%14c%17c%19c%29c%21%25)c4c6c%24c2c7c(c%18c2c%20%23)c%16c8c%11%15)n(cc[n+]1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C.C(Cl)(Cl)Cl |
| Title of publication | Fullerene-Carbene Lewis Acid-Base Adducts |
| Authors of publication | Huaping Li; Chad Risko; Jung Hwa Seo; Casey Campbell; Guang Wu; Jean-Luc Brédas; Guillermo C. Bazan |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2011 |
| Journal volume | 133 |
| Pages of publication | 12410 - 12413 |
| a | 10.7392 ± 0.0017 Å |
| b | 26.82 ± 0.004 Å |
| c | 20.359 ± 0.003 Å |
| α | 90° |
| β | 99.172 ± 0.002° |
| γ | 90° |
| Cell volume | 5788.9 ± 1.5 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.3786 |
| Residual factor for significantly intense reflections | 0.2446 |
| Weighted residual factors for significantly intense reflections | 0.5107 |
| Weighted residual factors for all reflections included in the refinement | 0.5592 |
| Goodness-of-fit parameter for all reflections included in the refinement | 2.671 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178811 (current) | 2016-03-21 | cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/65. |
4106573.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4106573.cif |
| 53375 | 2012-04-19 | cif/ Adding structures of 4106573 via cif-deposit CGI script. |
4106573.cif |
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Users of the data should acknowledge the original authors of the
structural data.