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Information card for entry 1507359
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| Coordinates | 1507359.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 1-(6,7,9,10,12,13,15,16-Octahydro-5,8,11,14,17-pentaoxa-benzocyclopentadecen -2-yl)-3-phenyl-urea sodium nitrate complex |
|---|---|
| Formula | C23 H25 N4 Na O9 |
| Calculated formula | C23 H25 N4 Na O9 |
| SMILES | [Na]12345([O]6CC[O]1CC[O]2CC[O]3c1c([O]4CC6)cc(NC(=O)Nc2ccccc2)cc1)[O]=N(O5)=O.N#CC |
| Title of publication | Self-organized heteroditopic macrocyclic superstructures. |
| Authors of publication | Barboiu, Mihail; Vaughan, Gavin; van der Lee, Arie |
| Journal of publication | Organic letters |
| Year of publication | 2003 |
| Journal volume | 5 |
| Journal issue | 17 |
| Pages of publication | 3073 - 3076 |
| a | 8.7388 ± 0.0005 Å |
| b | 11.2448 ± 0.0005 Å |
| c | 15.3176 ± 0.0012 Å |
| α | 101.248 ± 0.004° |
| β | 95.301 ± 0.003° |
| γ | 98.076 ± 0.003° |
| Cell volume | 1450.48 ± 0.16 Å3 |
| Cell temperature | 120 K |
| Ambient diffraction temperature | 120 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0866 |
| Residual factor for significantly intense reflections | 0.0728 |
| Weighted residual factors for all reflections | 0.0723 |
| Weighted residual factors for significantly intense reflections | 0.0696 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.6 |
| Diffraction radiation wavelength | 0.50606 Å |
| Diffraction radiation type | Xα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 189959 (current) | 2017-01-06 | cif/1/50/73/ (antanas@echidna.ibt.lt) Changing the _atom_type_symbol data item values to match the ones in related data items (e. g. _atom_site_label) in entries 1507358, 1507359. |
1507359.cif |
| 176435 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2. |
1507359.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1507359.cif |
| 53854 | 2012-04-20 | cif/ Adding structures of 1507359 via cif-deposit CGI script. |
1507359.cif |
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