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Information card for entry 1502719
Preview
| Coordinates | 1502719.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | C60Ph5BuBr |
|---|---|
| Formula | C107 H47 Br |
| Calculated formula | C107 H47 Br |
| SMILES | BrCCCCC12C3=C4C5=C1C1(c6c7C5(c5c8C4(c4c9C3(c3c%10C2(c2c1c1c6c6c%11c7c5c5c7c8c4c4c8c9c3c3c9c%10c2c2c1c1c6c6c%11c5c5c7c4c4c8c3c3c9c2c1c1c3c4c5c61)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1.c1(ccccc1)C.c1ccccc1 |
| Title of publication | Conical Pentaaryl[60]fullerene Thiols: Self-Assembled Monolayers on Gold and Photocurrent Generating Property |
| Authors of publication | Matsuo, Yutaka; Lacher, Sebastian; Sakamoto, Aiko; Matsuo, Keiko; Nakamura, Eiichi |
| Journal of publication | The Journal of Physical Chemistry C |
| Year of publication | 2010 |
| Journal volume | 114 |
| Journal issue | 41 |
| Pages of publication | 17741 |
| a | 20.2439 ± 0.0014 Å |
| b | 14.5966 ± 0.0009 Å |
| c | 21.7947 ± 0.0016 Å |
| α | 90° |
| β | 100.403 ± 0.002° |
| γ | 90° |
| Cell volume | 6334.3 ± 0.7 Å3 |
| Cell temperature | 153 ± 2 K |
| Ambient diffraction temperature | 153 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/a 1 |
| Hall space group symbol | -P 2yab |
| Residual factor for all reflections | 0.1639 |
| Residual factor for significantly intense reflections | 0.1178 |
| Weighted residual factors for significantly intense reflections | 0.3297 |
| Weighted residual factors for all reflections included in the refinement | 0.3793 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.232 |
| Diffraction radiation probe | x-ray |
| 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. |
1502719.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1502719.cif |
| 36668 | 2012-03-01 | ../uploads/cif-deposit/cod/cif Adding structures of 1502719 via cif-deposit CGI script. |
1502719.cif |
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