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Information card for entry 7052129
Preview
| Coordinates | 7052129.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C18 H17 N O3 S |
|---|---|
| Calculated formula | C18 H17 N O3 S |
| SMILES | S(=O)(=O)(Oc1ccccc1)c1cccc2c(cccc12)N(C)C |
| Title of publication | Dansylated resorcinarenes |
| Authors of publication | Ngong Kodiah Beyeh; Jukka Aumanen; Antti Åhman; Minna Luostarinen; Heidi Mansikkamäki; Maija Nissinen; Jouko Korppi-Tommola; Kari Rissanen |
| Journal of publication | New Journal of Chemistry |
| Year of publication | 2007 |
| Journal volume | 31 |
| Journal issue | 3 |
| Pages of publication | 370 |
| a | 8.218 ± 0.0004 Å |
| b | 11.3823 ± 0.0004 Å |
| c | 17.5254 ± 0.0009 Å |
| α | 90° |
| β | 101.113 ± 0.002° |
| γ | 90° |
| Cell volume | 1608.58 ± 0.13 Å3 |
| Cell temperature | 173 ± 0.2 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 | 0.0654 |
| Residual factor for significantly intense reflections | 0.0399 |
| Weighted residual factors for significantly intense reflections | 0.0831 |
| Weighted residual factors for all reflections included in the refinement | 0.0918 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.047 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301851 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/05/ Each referenced PubChem compound corresponds to the full crystal structure. |
7052129.cif |
| 202017 | 2017-10-14 | cif/ Marking COD entries in range 7 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
7052129.cif |
| 180075 | 2016-03-26 | cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/21. |
7052129.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7052129.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7052129.cif |
| 1188 | 2010-06-06 | cif/{1,7}/ Adding CIFs from Miguel-Quiros-2010_05, New-J-Chem-2007, Org-Biomol-Chem-2007 and RSC-2007 data extraction directories. |
7052129.cif |
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Users of the data should acknowledge the original authors of the
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