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Information card for entry 4114520
Preview
| Coordinates | 4114520.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Common name | guanidinium_4'-hexylbiphenyl-4-sulfonate |
|---|---|
| Formula | C19 H27 N3 O3 S |
| Calculated formula | C19 H27 N3 O3 S |
| SMILES | NC(=[NH2+])N.S(=O)(=O)([O-])c1ccc(c2ccc(cc2)CCCCCC)cc1 |
| Title of publication | Structural Characterization of Crystalline Ternary Inclusion Compounds at the Air-Water Interface |
| Authors of publication | David J. Plaut; Stephen M. Martin; Kristian Kjaer; Markus J. Weygand; Meir Lahav; Leslie Leiserowitz; Isabelle Weissbuch; Michael D. Ward |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2003 |
| Journal volume | 125 |
| Pages of publication | 15922 - 15934 |
| a | 7.4862 ± 0.0011 Å |
| b | 7.6555 ± 0.0012 Å |
| c | 33.449 ± 0.005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1917 ± 0.5 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0507 |
| Residual factor for significantly intense reflections | 0.042 |
| Weighted residual factors for significantly intense reflections | 0.1112 |
| Weighted residual factors for all reflections included in the refinement | 0.1152 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.105 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201982 (current) | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4114520.cif |
| 178916 | 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 4/11/45. |
4114520.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. |
4114520.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4114520.cif |
| 67848 | 2012-10-05 | cif/ Adding structures of 4114520 via cif-deposit CGI script. |
4114520.cif |
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Users of the data should acknowledge the original authors of the
structural data.