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Information card for entry 4512411
Preview
| Coordinates | 4512411.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | C60 . 2 S8 (delta, 90 K) |
|---|---|
| Formula | C60 S16 |
| Calculated formula | C60 S16 |
| SMILES | S1SSSSSSS1.S1SSSSSSS1.c12c3c4c5c6c1c1c7c2c2c8c3c3c4c4c9c5c5c6c6c1c1c%10c7c7c2c2c8c8c3c3c4c4c9c9c5c5c6c1c1c6c%10c7c7c2c2c8c3c3c4c4c9c5c1c1c6c7c2c3c41 |
| Title of publication | New Insights into the Structural Complexity of C60·2S8: Two Crystal Morphologies, Two Phase Changes, Four Polymorphs |
| Authors of publication | Ghiassi, Kamran B.; Chen, Susanne Y.; Wescott, Joseph; Balch, Alan L.; Olmstead, Marilyn M. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2015 |
| Journal volume | 15 |
| Journal issue | 1 |
| Pages of publication | 404 |
| a | 16.1355 ± 0.0006 Å |
| b | 15.7332 ± 0.0006 Å |
| c | 18.3535 ± 0.0007 Å |
| α | 90° |
| β | 113.283 ± 0.002° |
| γ | 90° |
| Cell volume | 4279.8 ± 0.3 Å3 |
| Cell temperature | 90 ± 2 K |
| Ambient diffraction temperature | 90 ± 2 K |
| Number of distinct elements | 2 |
| Space group number | 7 |
| Hermann-Mauguin space group symbol | P 1 c 1 |
| Hall space group symbol | P -2yc |
| Residual factor for all reflections | 0.0274 |
| Residual factor for significantly intense reflections | 0.0269 |
| Weighted residual factors for significantly intense reflections | 0.0728 |
| Weighted residual factors for all reflections included in the refinement | 0.0732 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.046 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179671 (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 4/51/24. |
4512411.cif |
| 130437 | 2015-02-04 | cif/ Updating files of 4512408, 4512409, 4512410, 4512411 Original log message: Adding full bibliography for 4512408--4512411.cif. |
4512411.cif |
| 127814 | 2014-11-22 | cif/ Adding structures of 4512408, 4512409, 4512410, 4512411 via cif-deposit CGI script. |
4512411.cif |
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Users of the data should acknowledge the original authors of the
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