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Information card for entry 4115506
Preview
| Coordinates | 4115506.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | bis(guanidinium)-2,6-naphthalenedisulfonate, o-xylene clathrate |
|---|---|
| Formula | C18 H24 N3 O3 S |
| Calculated formula | C18 H24 N3 O3 S |
| Title of publication | The Generality of Architectural Isomerism in Designer Inclusion Frameworks |
| Authors of publication | K. Travis Holman; Stephen M. Martin; Daniel P. Parker; Michael D. Ward |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2001 |
| Journal volume | 123 |
| Pages of publication | 4421 - 4431 |
| a | 7.5334 ± 0.0006 Å |
| b | 12.2651 ± 0.0009 Å |
| c | 20.6209 ± 0.0016 Å |
| α | 90° |
| β | 96.645 ± 0.001° |
| γ | 90° |
| Cell volume | 1892.5 ± 0.3 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0516 |
| Residual factor for significantly intense reflections | 0.0403 |
| Weighted residual factors for significantly intense reflections | 0.111 |
| Weighted residual factors for all reflections included in the refinement | 0.1167 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.022 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178926 (current) | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/55. |
4115506.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. |
4115506.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4115506.cif |
| 69061 | 2012-12-02 | cif/ Adding structures of 4115506 via cif-deposit CGI script. |
4115506.cif |
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