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Information card for entry 1507390
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| Coordinates | 1507390.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | C60-Pentacene.2CS2 |
|---|---|
| Formula | C84 H14 S4 |
| Calculated formula | C84 H14 S4 |
| SMILES | C123C4(c5c6c7c1c1c8c2c2c9c4c4c5c5c%10c6c6c7c7c1c1c%11c8c8c2c2c9c9c4c4c5c5c%10c%10c6c6c7c1c1c7c%11c8c8c2c2c9c4c4c5c5c%10c6c1c1c7c8c2c4c51)C1c2cc4ccccc4cc2C3c2cc3ccccc3cc12.C(=S)=S.C(=S)=S |
| Title of publication | Fullerene-acene chemistry: single-crystal X-ray structures for a [60]fullerene-pentacene monoadduct and a cis-bis[60]fullerene adduct of 6,13-diphenylpentacene. |
| Authors of publication | Miller, Glen P.; Briggs, Jonathan; Mack, James; Lord, Pamela A.; Olmstead, Marilyn M.; Balch, Alan L. |
| Journal of publication | Organic letters |
| Year of publication | 2003 |
| Journal volume | 5 |
| Journal issue | 22 |
| Pages of publication | 4199 - 4202 |
| a | 13.1275 ± 0.0014 Å |
| b | 19.6 ± 0.002 Å |
| c | 18.828 ± 0.002 Å |
| α | 90° |
| β | 105.288 ± 0.002° |
| γ | 90° |
| Cell volume | 4673 ± 0.9 Å3 |
| Cell temperature | 90 ± 2 K |
| Ambient diffraction temperature | 90 ± 2 K |
| Number of distinct elements | 3 |
| 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 | 0.1374 |
| Residual factor for significantly intense reflections | 0.0588 |
| Weighted residual factors for significantly intense reflections | 0.1289 |
| Weighted residual factors for all reflections included in the refinement | 0.1642 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.005 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| 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. |
1507390.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1507390.cif |
| 53883 | 2012-04-20 | cif/ Adding structures of 1507389, 1507390 via cif-deposit CGI script. |
1507390.cif |
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