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Information card for entry 4109894
Preview
| Coordinates | 4109894.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C56 H72 O18 |
|---|---|
| Calculated formula | C56 H68 O18 |
| SMILES | c1c2c(cc(c1[C@H](c1cc(c(cc1OC)OC)[C@H](c1cc(c(cc1OC)OC)[C@@H](c1cc(c(cc1OC)OC)[C@@H]2CC(=O)OCC)CC(=O)OCC)CC(=O)OCC)CC(=O)OCC)OC)OC.CC(=O)OCC |
| Title of publication | Nitrosonium Complexes of Resorc[4]arenes: Spectral, Kinetic, and Theoretical Studies |
| Authors of publication | Bruno Botta; Ilaria D'Acquarica; Giuliano Delle Monache; Laura Nevola; Danila Tullo; Franco Ugozzoli; Marco Pierini |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2007 |
| Journal volume | 129 |
| Pages of publication | 11202 - 11212 |
| a | 12.264 ± 0.009 Å |
| b | 14.08 ± 0.002 Å |
| c | 8.444 ± 0.001 Å |
| α | 101.07 ± 0.008° |
| β | 88.617 ± 0.006° |
| γ | 108.563 ± 0.009° |
| Cell volume | 1355.4 ± 1 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.1976 |
| Residual factor for significantly intense reflections | 0.0795 |
| Weighted residual factors for significantly intense reflections | 0.2006 |
| Weighted residual factors for all reflections included in the refinement | 0.2526 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.821 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| 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. |
4109894.cif |
| 178844 | 2016-03-21 | cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/98. |
4109894.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4109894.cif |
| 58672 | 2012-05-29 | cif/ Adding structures of 4109894 via cif-deposit CGI script. |
4109894.cif |
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Users of the data should acknowledge the original authors of the
structural data.