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Information card for entry 2105065
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| Coordinates | 2105065.cif |
|---|---|
| Structure factors | 2105065.hkl |
| Original IUCr paper | HTML |
| Common name | C60^.^4benzene |
|---|---|
| Formula | C84 H24 |
| Calculated formula | C84 H24 |
| Title of publication | An order‒disorder phase transition in the structure of C~60~·4benzene |
| Authors of publication | Olmstead, Marilyn M.; Balch, Alan L.; Lee, Hon Man |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 1 |
| Pages of publication | 66 - 70 |
| a | 9.9555 ± 0.001 Å |
| b | 15.0855 ± 0.0015 Å |
| c | 17.5006 ± 0.0019 Å |
| α | 65.258 ± 0.006° |
| β | 88.309 ± 0.005° |
| γ | 74.854 ± 0.004° |
| Cell volume | 2294.5 ± 0.4 Å3 |
| Cell temperature | 157 ± 2 K |
| Ambient diffraction temperature | 157 ± 2 K |
| Number of distinct elements | 2 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1874 |
| Residual factor for significantly intense reflections | 0.1392 |
| Weighted residual factors for significantly intense reflections | 0.4371 |
| Weighted residual factors for all reflections included in the refinement | 0.4832 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.81 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180909 (current) | 2016-04-02 | hkl/2/10/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10/50. |
2105065.cif 2105065.hkl |
| 176768 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10. |
2105065.cif 2105065.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2105065.cif 2105065.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2105065.cif 2105065.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2105065.cif 2105065.hkl |
| 38420 | 2012-03-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2105065, 2105066, 2105067 via cif-deposit CGI script. |
2105065.cif |
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Users of the data should acknowledge the original authors of the
structural data.