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Information card for entry 4106572
Preview
| Coordinates | 4106572.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C87 H36 N2 |
|---|---|
| Calculated formula | C87 H36 N2 |
| SMILES | n1(c2c(cccc2C(C)C)C(C)C)cc[n+](c1C12=[C-]3c4c5c6c1c1c7c8c6c6c9c%10c%11c%12c%13c%14c%15c%16c%17c%14c%14c%18c%13c%13c%12c%12c%19c%20c%21c(c3c3c%22c2c1c1c(c7c%16c8c9c%11%15)c%17c2c%14c7c%18c(c%13%20)c%21c3c7c%22c12)c4c%19c(c%10%12)c56)c1c(cccc1C(C)C)C(C)C |
| 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 | 12.215 ± 0.006 Å |
| b | 18.138 ± 0.009 Å |
| c | 17.386 ± 0.008 Å |
| α | 90° |
| β | 108.382 ± 0.007° |
| γ | 90° |
| Cell volume | 3655 ± 3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 11 |
| Hermann-Mauguin space group symbol | P 1 21/m 1 |
| Hall space group symbol | -P 2yb |
| Residual factor for all reflections | 0.4684 |
| Residual factor for significantly intense reflections | 0.4 |
| Weighted residual factors for significantly intense reflections | 0.7571 |
| Weighted residual factors for all reflections included in the refinement | 0.7908 |
| Goodness-of-fit parameter for all reflections included in the refinement | 3.469 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 271475 (current) | 2021-12-16 | cif/4: Fixing some Z values and formulae |
4106572.cif |
| 178811 | 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. |
4106572.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4106572.cif |
| 53374 | 2012-04-19 | cif/ Adding structures of 4106572 via cif-deposit CGI script. |
4106572.cif |
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Users of the data should acknowledge the original authors of the
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