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Information card for entry 4121930
Preview
| Coordinates | 4121930.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C102 H48 N2 O7.5 |
|---|---|
| Calculated formula | C102 H48 N2 O7.5 |
| Title of publication | Synthesis and Structure of an Open-Cage Thiafullerene C69S: Reactivity Differences of an Open-Cage C70 Tetraketone Relative to Its C60 Analogue. |
| Authors of publication | Zhang, Rui; Futagoishi, Tsukasa; Murata, Michihisa; Wakamiya, Atsushi; Murata, Yasujiro |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2014 |
| Journal volume | 136 |
| Journal issue | 23 |
| Pages of publication | 8193 - 8196 |
| a | 10.969 ± 0.0001 Å |
| b | 14.0804 ± 0.0001 Å |
| c | 20.8984 ± 0.0002 Å |
| α | 97.76 ± 0.0004° |
| β | 94.6572 ± 0.0004° |
| γ | 101.045 ± 0.0003° |
| Cell volume | 3119.84 ± 0.05 Å3 |
| Cell temperature | 103 ± 2 K |
| Ambient diffraction temperature | 103 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0879 |
| Residual factor for significantly intense reflections | 0.081 |
| Weighted residual factors for significantly intense reflections | 0.268 |
| Weighted residual factors for all reflections included in the refinement | 0.275 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.115 |
| Diffraction radiation wavelength | 0.85 Å |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176467 (current) | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4121930.cif |
| 134573 | 2015-04-01 | cod/ (robertas@burundukas) The 'cif_fix_values' script was applied on the CIF files, which had notes in the COD database's table 'validations' generated by the 'cif_validate' validator about misspelling of the enumerable values of the data item '_symmetry_cell_setting'. There was used the option '--fix-only-misspelled'. And there were used 'cif_filter' later in the pipe. Read the log for more details. There were 595 distinct CIF files which had messages from validator. The 'cif_fix_values' script generated 417 messages about corrected misspelled values of enumerators to the log file. Some messages were generated by 'cif_filter' and some changes by the 'cif_filter' were done without messaging to the log file. The 'cif_fix_value' script corrected the enumerators of all data items presented in the file for the replacement of the misspelled values. |
4121930.cif |
| 119157 | 2014-07-05 | cif/ Updating files of 4121930, 4121931, 4121932, 4121933 Original log message: Adding full bibliography for 4121930--4121933.cif. |
4121930.cif |
| 115370 | 2014-06-03 | cif/ Adding structures of 4121930 via cif-deposit CGI script. |
4121930.cif |
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Users of the data should acknowledge the original authors of the
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