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Information card for entry 4107706
Preview
| Coordinates | 4107706.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C25 H47 N5 O2 |
|---|---|
| Calculated formula | C25 H47 N5 O2 |
| SMILES | Oc1nc(nc(N(CCCC)CCCC)c1)NC(=O)NCCCCCCCCCCCC |
| Title of publication | The Mechanism of Ureido-Pyrimidinone:2,7-Diamido-Naphthyridine Complexation and the Presence of Kinetically Controlled Pathways in Multicomponent Hydrogen-Bonded Systems |
| Authors of publication | Tom F. A. de Greef; G. B. W. L. Ligthart; Martin Lutz; Anthony L. Spek; E. W. Meijer; Rint P. Sijbesma |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2008 |
| Journal volume | 130 |
| Pages of publication | 5479 - 5486 |
| a | 10.303 ± 0.0002 Å |
| b | 10.9384 ± 0.0002 Å |
| c | 14.1351 ± 0.0003 Å |
| α | 93.0804 ± 0.0006° |
| β | 109.592 ± 0.0007° |
| γ | 114.887 ± 0.0009° |
| Cell volume | 1325.56 ± 0.05 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 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 | 0.0769 |
| Residual factor for significantly intense reflections | 0.0474 |
| Weighted residual factors for significantly intense reflections | 0.1129 |
| Weighted residual factors for all reflections included in the refinement | 0.1266 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.027 |
| 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. |
4107706.cif |
| 178823 | 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 4/10/77. |
4107706.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4107706.cif |
| 55855 | 2012-05-07 | cif/ Adding structures of 4107706 via cif-deposit CGI script. |
4107706.cif |
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Users of the data should acknowledge the original authors of the
structural data.