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Information card for entry 4112761
Preview
| Coordinates | 4112761.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | C60Me5Ph5O3(OH)2 |
|---|---|
| Formula | C104 H46 Cl1.5 O4 |
| Calculated formula | C104 H46 Cl1.5 O4 |
| Title of publication | Creation of Hoop- and Bowl-Shaped Benzenoid Systems by Selective Detraction of [60]Fullerene Conjugation. [10]Cyclophenacene and Fused Corannulene Derivatives |
| Authors of publication | Yutaka Matsuo; Kazukuni Tahara; Masaya Sawamura; Eiichi Nakamura |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2004 |
| Journal volume | 126 |
| Pages of publication | 8725 - 8734 |
| a | 19.745 ± 0.0015 Å |
| b | 16.541 ± 0.002 Å |
| c | 20.034 ± 0.003 Å |
| α | 90° |
| β | 91.675 ± 0.006° |
| γ | 90° |
| Cell volume | 6540.3 ± 1.4 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.2426 |
| Residual factor for significantly intense reflections | 0.1447 |
| Weighted residual factors for significantly intense reflections | 0.3653 |
| Weighted residual factors for all reflections included in the refinement | 0.4266 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.265 |
| 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 |
|---|---|---|---|
| 176467 (current) | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4112761.cif |
| 131566 | 2015-02-08 | cif/ Changing empty string values "' '" into "." in range 4. In case of "_symmetry_cell_setting" tag values were added after consulting the original papers. |
4112761.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4112761.cif |
| 65174 | 2012-09-05 | cif/ Adding structures of 4112761 via cif-deposit CGI script. |
4112761.cif |
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Users of the data should acknowledge the original authors of the
structural data.