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Information card for entry 2017779
Preview
| Coordinates | 2017779.cif |
|---|---|
| Original IUCr paper | HTML |
| Chemical name | 3,6,9,17,20,23-hexa-azapentacyclo(23.3.1.1^11,15^.0^2,6^.0^16,20^)triaconta-1 (29),9,11,13,15(30),23,25,27-octaene |
|---|---|
| Formula | C24 H30 N6 |
| Calculated formula | C24 H30 N6 |
| SMILES | C1/N=C/c2cccc(c2)[C@H]2NCCN2CC/N=C/c2cc([C@H]3N(C1)CCN3)ccc2 |
| Title of publication | Conformational polymorphism in a Schiff-base macrocyclic organic ligand: an experimental and theoretical study |
| Authors of publication | Lo Presti, Leonardo; Soave, Raffaella; Longhi, Mariangela; Ortoleva, Emanuele |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 5 |
| Pages of publication | 527 - 543 |
| a | 9.697 ± 0.001 Å |
| b | 12.2426 ± 0.0012 Å |
| c | 13.9365 ± 0.0014 Å |
| α | 87.182 ± 0.002° |
| β | 81.257 ± 0.002° |
| γ | 82.062 ± 0.002° |
| Cell volume | 1618.9 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1391 |
| Residual factor for significantly intense reflections | 0.0535 |
| Weighted residual factors for significantly intense reflections | 0.1138 |
| Weighted residual factors for all reflections included in the refinement | 0.1476 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.01 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176432 (current) | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
2017779.cif |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2017779.cif |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2017779.cif |
| 4092 | 2010-12-16 | ../uploads/cif-deposit/cod/cif Adding structures of 2017772, 2017773, 2017774, 2017775, 2017776, 2017777, 2017778, 2017779, 2017780, 2017781, 2017782, 2017783, 2017784 via cif-deposit CGI script. |
2017779.cif |
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