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Information card for entry 4500082
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| Coordinates | 4500082.cif |
|---|---|
| External links | ChemSpider |
| Common name | Tetrakis(4-hydroxyphenyl)methane - ethyl acetate clathrate |
|---|---|
| Formula | C29 H28 O6 |
| Calculated formula | C29 H28 O6 |
| SMILES | C(c1ccc(O)cc1)(c1ccc(O)cc1)(c1ccc(O)cc1)c1ccc(O)cc1.O=C(OCC)C |
| Title of publication | Molecular Tectonics. Hydrogen-Bonded Networks Built from Tetraphenols Derived from Tetraphenylmethane and Tetraphenylsilane |
| Authors of publication | Jean-Hugues Fournier; Thierry Maris; Michel Simard; James D. Wuest |
| Journal of publication | Cryst. Growth & Design |
| Year of publication | 2003 |
| Journal volume | 2 |
| Pages of publication | 535 - 540 |
| a | 10.243 ± 0.004 Å |
| b | 15.673 ± 0.006 Å |
| c | 15.412 ± 0.008 Å |
| α | 90° |
| β | 100.86 ± 0.04° |
| γ | 90° |
| Cell volume | 2429.9 ± 1.9 Å3 |
| Cell temperature | 223 ± 2 K |
| Ambient diffraction temperature | 223 ± 2 K |
| Number of distinct elements | 3 |
| 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 | 0.0715 |
| Residual factor for significantly intense reflections | 0.0584 |
| Weighted residual factors for significantly intense reflections | 0.174 |
| Weighted residual factors for all reflections included in the refinement | 0.1835 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.117 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
4500082.cif |
| 179531 | 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 4/50/00. |
4500082.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4500082.cif |
| 26826 | 2011-09-26 | ../uploads/cif-deposit/cod/cif Adding structures of 4500081, 4500082, 4500083 via cif-deposit CGI script. |
4500082.cif |
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Users of the data should acknowledge the original authors of the
structural data.