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Information card for entry 4505074
Preview
| Coordinates | 4505074.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | (4-(4-aminophenylsulfanyl)aniline).(4-(4-hydroxyphenylsulfanyl)phenol) |
|---|---|
| Formula | C24 H22 N2 O2 S2 |
| Calculated formula | C24 H22 N2 O2 S2 |
| SMILES | S(c1ccc(N)cc1)c1ccc(N)cc1.Oc1ccc(Sc2ccc(O)cc2)cc1 |
| Title of publication | Dianiline-Diphenol Molecular Complexes Based on Supraminol Recognition |
| Authors of publication | Vangala, Venu R.; Mondal, Raju; Broder, Charlotte K.; Howard, Judith A. K.; Desiraju, Gautam R. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2005 |
| Journal volume | 5 |
| Journal issue | 1 |
| Pages of publication | 99 |
| a | 9.909 ± 0.0004 Å |
| b | 10.27 ± 0.0004 Å |
| c | 22.01 ± 0.0008 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2239.86 ± 0.15 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 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 | 0.0428 |
| Residual factor for significantly intense reflections | 0.0369 |
| Weighted residual factors for significantly intense reflections | 0.0936 |
| Weighted residual factors for all reflections included in the refinement | 0.0965 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.042 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301842 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure. |
4505074.cif |
| 201982 | 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. |
4505074.cif |
| 179585 | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/50. |
4505074.cif |
| 120677 | 2014-07-23 | cod/ (saulius@koala.ibt.lt) Adding 4906 DOIs identified by CodBot. |
4505074.cif |
| 50141 | 2012-03-31 | ../uploads/cif-deposit/cod/cif Adding structures of 4505071, 4505072, 4505073, 4505074 via cif-deposit CGI script. |
4505074.cif |
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Users of the data should acknowledge the original authors of the
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