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Information card for entry 4511099
Preview
| Coordinates | 4511099.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | ((R)-1-phenylethylammonium)2×(naphthalene-1,5-disulfonate) |
|---|---|
| Formula | C26 H30 N2 O6 S2 |
| Calculated formula | C26 H30 N2 O6 S2 |
| Title of publication | Centrosymmetric and NoncentrosymmetricR44(12) Rings As Primary Motifs in Salts of Sulfonate Anions and Chiral Primary Ammonium Cations: Their Occurrence in Hydrates, Nonhydrates, and the Zöllner Illusion |
| Authors of publication | Lemmerer, Andreas; Bourne, Susan A.; Fernandes, Manuel A. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2009 |
| Journal volume | 9 |
| Journal issue | 5 |
| Pages of publication | 2265 |
| a | 10.689 ± 0.002 Å |
| b | 11.221 ± 0.002 Å |
| c | 21.392 ± 0.004 Å |
| α | 90° |
| β | 93.74 ± 0.03° |
| γ | 90° |
| Cell volume | 2560.3 ± 0.8 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 13 |
| Hermann-Mauguin space group symbol | P 1 2/c 1 |
| Hall space group symbol | -P 2yc |
| Residual factor for all reflections | 0.1108 |
| Residual factor for significantly intense reflections | 0.0816 |
| Weighted residual factors for significantly intense reflections | 0.1851 |
| Weighted residual factors for all reflections included in the refinement | 0.1941 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.239 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 194592 (current) | 2017-03-29 | cif/4/51/10/ (antanas@echidna.ibt.lt) Replacing the "•" substring with the "\\times " substring in the _chemical_name_systematic data items value in entry 4511099. |
4511099.cif |
| 179657 | 2016-03-24 | cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/10. |
4511099.cif |
| 114702 | 2014-05-29 | cif/ Adding structures of 4511099 via cif-deposit CGI script. |
4511099.cif |
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Users of the data should acknowledge the original authors of the
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