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Information card for entry 4511936
Preview
| Coordinates | 4511936.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | C70 . I2 |
|---|---|
| Formula | C70 I2 |
| Calculated formula | C70 I2 |
| SMILES | II.c12c3c4c5c6c1c1c7c2c2c8c3c3c9c4c4c5c5c%10c6c6c1c1c%11c7c7c2c2c8c8c3c3c9c9c4c4c5c5c%10c%10c6c1c1c6c%11c7c7c2c2c8c8c3c3c9c4c4c5c5c%10c1c1c6c7c2c2c8c3c4c5c12 |
| Title of publication | Incorporation of the Similarly Sized Molecules, Diiodine and Carbon Disulfide, into Cocrystals Formed with the Fullerenes, C60or C70 |
| Authors of publication | Ghiassi, Kamran B.; Bowles, Faye L.; Chen, Susanne Y.; Olmstead, Marilyn M.; Balch, Alan L. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2014 |
| Journal volume | 14 |
| Journal issue | 10 |
| Pages of publication | 5131 |
| a | 11.0613 ± 0.0007 Å |
| b | 21.9269 ± 0.0013 Å |
| c | 14.0907 ± 0.0009 Å |
| α | 90° |
| β | 90.065 ± 0.003° |
| γ | 90° |
| Cell volume | 3417.6 ± 0.4 Å3 |
| Cell temperature | 90 ± 2 K |
| Ambient diffraction temperature | 90 ± 2 K |
| Number of distinct elements | 2 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0192 |
| Residual factor for significantly intense reflections | 0.0175 |
| Weighted residual factors for significantly intense reflections | 0.0446 |
| Weighted residual factors for all reflections included in the refinement | 0.0453 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.084 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179666 (current) | 2016-03-24 | cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/19. |
4511936.cif |
| 124643 | 2014-10-06 | cif/ Updating files of 4511935, 4511936, 4511937, 4511938 Original log message: Adding full bibliography for 4511935--4511938.cif. |
4511936.cif |
| 123216 | 2014-09-07 | cif/ Adding structures of 4511936 via cif-deposit CGI script. |
4511936.cif |
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Users of the data should acknowledge the original authors of the
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