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Information card for entry 4071678
Preview
| Coordinates | 4071678.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | C60Me5H |
|---|---|
| Formula | C66 H16 S2 |
| Calculated formula | C66 H16 S2 |
| SMILES | C12C3=C4C5=C1C1(c6c7C5(c5c8C4(c4c9C3(c3c%10C2(c2c1c1c6c6c%11c7c5c5c7c8c4c4c8c9c3c3c9c%10c2c2c1c1c6c6c%11c5c5c7c4c4c8c3c3c9c2c1c1c3c4c5c61)C)C)C)C)C.C(=S)=S |
| Title of publication | Group 6 Metal Complexes of the η5-Pentamethyl[60]fullerene |
| Authors of publication | Matsuo, Yutaka; Iwashita, Akihiko; Nakamura, Eiichi |
| Journal of publication | Organometallics |
| Year of publication | 2008 |
| Journal volume | 27 |
| Journal issue | 18 |
| Pages of publication | 4611 |
| a | 9.996 ± 0.003 Å |
| b | 19.995 ± 0.007 Å |
| c | 18.673 ± 0.007 Å |
| α | 90° |
| β | 101 ± 0.02° |
| γ | 90° |
| Cell volume | 3664 ± 2 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/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.1952 |
| Residual factor for significantly intense reflections | 0.107 |
| Weighted residual factors for significantly intense reflections | 0.273 |
| Weighted residual factors for all reflections included in the refinement | 0.3661 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.15 |
| 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 |
|---|---|---|---|
| 178605 (current) | 2016-03-21 | cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/16. |
4071678.cif |
| 132627 | 2015-03-03 | cif/ (antanas@koala.ibt.lt) Removing unrecognised tags from CIFs in range 4/ and range 7/. |
4071678.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4071678.cif |
| 47256 | 2012-03-23 | cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories. |
4071678.cif |
| 43976 | 2012-03-15 | ../uploads/cif-deposit/cod/cif Adding structures of 4071678 via cif-deposit CGI script. |
4071678.cif |
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Users of the data should acknowledge the original authors of the
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