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Information card for entry 4114517
Preview
| Coordinates | 4114517.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Common name | guanidinium_4'-decylbiphenyl-4-sulfonate |
|---|---|
| Formula | C23 H35 N3 O3 S |
| Calculated formula | C23 H35 N3 O3 S |
| SMILES | S(=O)(=O)([O-])c1ccc(cc1)c1ccc(cc1)CCCCCCCCCC.NC(=[NH2+])N |
| 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 | 7.6689 ± 0.0016 Å |
| b | 7.9238 ± 0.0016 Å |
| c | 38.321 ± 0.008 Å |
| α | 90° |
| β | 92.893 ± 0.003° |
| γ | 90° |
| Cell volume | 2325.7 ± 0.8 Å3 |
| Cell temperature | 293 ± 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/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.1538 |
| Residual factor for significantly intense reflections | 0.111 |
| Weighted residual factors for significantly intense reflections | 0.2138 |
| Weighted residual factors for all reflections included in the refinement | 0.2307 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.095 |
| 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. |
4114517.cif |
| 198632 | 2017-07-11 | cod/ (melanie@ameba.ibt.lt) Correcting the '_exptl_absorpt_correction_type' data item 'multi-scan' enumeration values with the help of the cif_fix_values script from the cod-tools package revision 5455. The following command was used : cif_fix_values --fix-misspelled src/cod-tools/trunk/data/replacement-values/replacement_values.lst $i | cif_filter --no-exclude-publication-details -h $i | sponge $i A total of 524 files were changed. |
4114517.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. |
4114517.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4114517.cif |
| 67845 | 2012-10-05 | cif/ Adding structures of 4114517 via cif-deposit CGI script. |
4114517.cif |
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Users of the data should acknowledge the original authors of the
structural data.