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Information card for entry 4505072
Preview
| Coordinates | 4505072.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Chemical name | (4-(4-aminobenzyl)aniline).(4-(4-hydroxyphenylsulfanyl)phenol) |
|---|---|
| Formula | C25 H24 N2 O2 S |
| Calculated formula | C25 H24 N2 O2 S |
| SMILES | Oc1ccc(cc1)Sc1ccc(cc1)O.Nc1ccc(cc1)Cc1ccc(cc1)N |
| 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 | 11.2547 ± 0.0011 Å |
| b | 10.1129 ± 0.0009 Å |
| c | 19.9982 ± 0.0017 Å |
| α | 90° |
| β | 103.654 ± 0.005° |
| γ | 90° |
| Cell volume | 2211.8 ± 0.4 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.1215 |
| Residual factor for significantly intense reflections | 0.0571 |
| Weighted residual factors for significantly intense reflections | 0.1162 |
| Weighted residual factors for all reflections included in the refinement | 0.1397 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.987 |
| 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. |
4505072.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. |
4505072.cif |
| 120677 | 2014-07-23 | cod/ (saulius@koala.ibt.lt) Adding 4906 DOIs identified by CodBot. |
4505072.cif |
| 50141 | 2012-03-31 | ../uploads/cif-deposit/cod/cif Adding structures of 4505071, 4505072, 4505073, 4505074 via cif-deposit CGI script. |
4505072.cif |
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Users of the data should acknowledge the original authors of the
structural data.