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Information card for entry 4504092
Preview
| Coordinates | 4504092.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Chemical name | 9-(4-methoxyphenyl)-9H-xanthen-9-ol dimethylforamide clathrate |
|---|---|
| Formula | C23 H23 N O4 |
| Calculated formula | C23 H23 N O4 |
| SMILES | O1c2c(cccc2)C(O)(c2ccccc12)c1ccc(OC)cc1.O=CN(C)C |
| Title of publication | Inclusion by a Xanthenol Host: Relating Structure to the Kinetics of Desolvation and Guest Exchange |
| Authors of publication | Jacobs, Ayesha; Faleni, Nobathembu; Nassimbeni, Luigi R.; Taljaard, Jana H. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2007 |
| Journal volume | 7 |
| Journal issue | 6 |
| Pages of publication | 1003 |
| a | 9.0685 ± 0.0018 Å |
| b | 9.6815 ± 0.0019 Å |
| c | 12.311 ± 0.003 Å |
| α | 72.36 ± 0.03° |
| β | 73.95 ± 0.03° |
| γ | 78.05 ± 0.03° |
| Cell volume | 980.9 ± 0.4 Å3 |
| Cell temperature | 113 ± 2 K |
| Ambient diffraction temperature | 113 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0607 |
| Residual factor for significantly intense reflections | 0.0416 |
| Weighted residual factors for significantly intense reflections | 0.101 |
| Weighted residual factors for all reflections included in the refinement | 0.1096 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
| 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. |
4504092.cif |
| 179575 | 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 4/50/40. |
4504092.cif |
| 120110 | 2014-07-12 | Adding DOIs to range 4/50 structures. | 4504092.cif |
| 44915 | 2012-03-20 | ../uploads/cif-deposit/cod/cif Adding structures of 4504090, 4504091, 4504092 via cif-deposit CGI script. |
4504092.cif |
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Users of the data should acknowledge the original authors of the
structural data.