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Information card for entry 1504586
Preview
| Coordinates | 1504586.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | FeC60C4H7Br2C6H4iPr4Cp |
|---|---|
| Formula | C108 H59 Br2 Cl9 Fe |
| Calculated formula | C108 H59 Br2 Cl9 Fe |
| SMILES | [Fe]12345678([c]9%10[c]%111[c]12[c]23[c]49C3(c4c9C2(c2c%12C1(c1c%13C%11(c%11c%14C%10(c%10c3c3c4c4c%15c9c2c2c9c%12c1c1c%12c%13c%11c%11c%13c%14c%10c%10c3c3c4c4c%15c2c2c9c1c1c%12c%11c9c%13c%10c3c3c9c1c2c43)C(Br)CCCBr)c1ccc(cc1)C(C)C)c1ccc(cc1)C(C)C)c1ccc(cc1)C(C)C)c1ccc(cc1)C(C)C)[cH]1[cH]8[cH]7[cH]6[cH]51.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl |
| Title of publication | Addition of tetrahydrofuran to [60]fullerene through C-H bond activation induced by arylzinc reagents. |
| Authors of publication | Matsuo, Yutaka; Zhang, Ying; Nakamura, Eiichi |
| Journal of publication | Organic letters |
| Year of publication | 2008 |
| Journal volume | 10 |
| Journal issue | 6 |
| Pages of publication | 1251 - 1254 |
| a | 15.9492 ± 0.0008 Å |
| b | 16.1584 ± 0.0008 Å |
| c | 16.7445 ± 0.0008 Å |
| α | 108.043 ± 0.001° |
| β | 106.364 ± 0.001° |
| γ | 91.438 ± 0.001° |
| Cell volume | 3906.9 ± 0.3 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0691 |
| Residual factor for significantly intense reflections | 0.0597 |
| Weighted residual factors for significantly intense reflections | 0.167 |
| Weighted residual factors for all reflections included in the refinement | 0.1783 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
1504586.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1504586.cif |
| 42199 | 2012-03-13 | ../uploads/cif-deposit/cod/cif Adding structures of 1504586 via cif-deposit CGI script. |
1504586.cif |
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Users of the data should acknowledge the original authors of the
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