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Information card for entry 4511056
Preview
| Coordinates | 4511056.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C22 H21 N5 O6 S3 |
|---|---|
| Calculated formula | C22 H21 N5 O6 S3 |
| SMILES | S1(=O)(=O)Nc2cc(S(=O)(=O)Nc3cc(S(=O)(=O)Nc4cc1ccc4)ccc3)ccc2.N#CC.N#CC |
| Title of publication | Pseudopolymorph and Infinite Hydrogen Bonding Network of Cyclic Oligomers ofm-Aminobenzenesulfonic Acid |
| Authors of publication | Katagiri, Kosuke; Kato, Takako; Masu, Hyuma; Tominaga, Masahide; Azumaya, Isao |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2009 |
| Journal volume | 9 |
| Journal issue | 3 |
| Pages of publication | 1519 |
| a | 9.949 ± 0.002 Å |
| b | 10.949 ± 0.002 Å |
| c | 11.94 ± 0.003 Å |
| α | 81.215 ± 0.003° |
| β | 75.704 ± 0.003° |
| γ | 77.805 ± 0.003° |
| Cell volume | 1225 ± 0.5 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0562 |
| Residual factor for significantly intense reflections | 0.0448 |
| Weighted residual factors for significantly intense reflections | 0.1299 |
| Weighted residual factors for all reflections included in the refinement | 0.1413 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.126 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301843 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure. |
4511056.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. |
4511056.cif |
| 114680 | 2014-05-29 | cif/ Adding structures of 4511054, 4511055, 4511056, 4511057 via cif-deposit CGI script. |
4511056.cif |
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Users of the data should acknowledge the original authors of the
structural data.