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Information card for entry 7205801
Preview
| Coordinates | 7205801.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C25 H34 N2 O9 |
|---|---|
| Calculated formula | C25 H34 N2 O9 |
| SMILES | c12ccccc1OCCOCCOCCOc1cc(cc(c1)OCCOCCOCCO2)C(=O)NN |
| Title of publication | A new hydrogen bonding motif involved in self-recognition in the solid state by functionalised macrocycles |
| Authors of publication | Brelot, Lydia; Cao, Xiao-yu; Harrowfield, Jack; Lehn, Jean-Marie; Rissanen, Kari; Russo, Luca |
| Journal of publication | CrystEngComm |
| Year of publication | 2011 |
| Journal volume | 13 |
| Journal issue | 7 |
| Pages of publication | 2346 |
| a | 9.1761 ± 0.0003 Å |
| b | 11.7881 ± 0.0007 Å |
| c | 11.8683 ± 0.0007 Å |
| α | 103.977 ± 0.002° |
| β | 97.401 ± 0.003° |
| γ | 94.414 ± 0.003° |
| Cell volume | 1227.58 ± 0.11 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 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 | 0.1154 |
| Residual factor for significantly intense reflections | 0.0531 |
| Weighted residual factors for significantly intense reflections | 0.1226 |
| Weighted residual factors for all reflections included in the refinement | 0.1717 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.993 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 202017 (current) | 2017-10-14 | cif/ Marking COD entries in range 7 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
7205801.cif |
| 180389 | 2016-03-26 | cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/58. |
7205801.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7205801.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7205801.cif |
| 21016 | 2011-06-21 | ../uploads/cif-deposit/cod/cif Adding structures of 7205801, 7205802, 7205803 via cif-deposit CGI script. |
7205801.cif |
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Users of the data should acknowledge the original authors of the
structural data.