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Information card for entry 1506306
Preview
| Coordinates | 1506306.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C33.5 H27.5 Cl2 N10.5 O2.5 |
|---|---|
| Calculated formula | C33.5 H27.5 Cl2 N10.5 O2.5 |
| SMILES | Clc1nc2nc(n1)N(c1cc(N(c3nc(nc(Cl)n3)Nc3cc(N2)ccc3)c2ccc(OC)cc2)ccc1)c1ccc(OC)cc1.O=CN(C)C |
| Title of publication | Synthesis of tetraazacalix[2]arene[2]triazines: tuning the cavity by the substituents on the bridging nitrogen atoms. |
| Authors of publication | Wang, Qi-Qiang; Wang, De-Xian; Ma, Hong-Wei; Wang, Mei-Xiang |
| Journal of publication | Organic letters |
| Year of publication | 2006 |
| Journal volume | 8 |
| Journal issue | 26 |
| Pages of publication | 5967 - 5970 |
| a | 13.477 ± 0.003 Å |
| b | 15.305 ± 0.003 Å |
| c | 16.878 ± 0.003 Å |
| α | 76.66 ± 0.03° |
| β | 89.07 ± 0.03° |
| γ | 88.22 ± 0.03° |
| Cell volume | 3385.6 ± 1.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 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 | 0.1802 |
| Residual factor for significantly intense reflections | 0.1191 |
| Weighted residual factors for significantly intense reflections | 0.3283 |
| Weighted residual factors for all reflections included in the refinement | 0.3646 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.091 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201954 (current) | 2017-10-13 | cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
1506306.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. |
1506306.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1506306.cif |
| 48174 | 2012-03-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1506306 via cif-deposit CGI script. |
1506306.cif |
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Users of the data should acknowledge the original authors of the
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