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Information card for entry 1504521
Preview
| Coordinates | 1504521.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | FeC60CH2COOEt5Cp |
|---|---|
| Formula | C85 H40 Fe O10 |
| Calculated formula | C85 H40 Fe O10 |
| SMILES | [Fe]12345678([c]9%10[c]%114[c]43[c]32[c]19C1(c2c9C%10(c%10c%12C%11(c%11c%13C4(c4c%14C3(c3c1c1c2c2c%15c9c%10c9c%10c%12c%11c%11c%12c%13c4c4c%13c%14c3c3c1c1c2c2c%15c9c9c%10c%11c%10c%12c4c4c%13c3c1c1c2c9c%10c41)CC(=O)OCC)CC(=O)OCC)CC(=O)OCC)CC(=O)OCC)CC(=O)OCC)[cH]1[cH]5[cH]6[cH]7[cH]81 |
| Title of publication | Synthesis of C5-symmetric functionalized [60]fullerenes by copper-mediated 5-fold addition of Reformatsky reagents. |
| Authors of publication | Nakae, Takahiro; Matsuo, Yutaka; Nakamura, Eiichi |
| Journal of publication | Organic letters |
| Year of publication | 2008 |
| Journal volume | 10 |
| Journal issue | 4 |
| Pages of publication | 621 - 623 |
| a | 13.092 ± 0.0005 Å |
| b | 14.424 ± 0.0014 Å |
| c | 27.58 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 5208.2 ± 0.7 Å3 |
| Cell temperature | 153 ± 2 K |
| Ambient diffraction temperature | 153 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0985 |
| Residual factor for significantly intense reflections | 0.0856 |
| Weighted residual factors for significantly intense reflections | 0.2101 |
| Weighted residual factors for all reflections included in the refinement | 0.2325 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.084 |
| 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. |
1504521.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1504521.cif |
| 42136 | 2012-03-13 | ../uploads/cif-deposit/cod/cif Adding structures of 1504521 via cif-deposit CGI script. |
1504521.cif |
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