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Information card for entry 2019895
Preview
| Coordinates | 2019895.cif |
|---|---|
| Original IUCr paper | HTML |
| Chemical name | 8,10,12-Triaza-1-azoniatetracyclo[8.3.1.1^8,12^.0^2,7^]pentadecane 4-nitrophenolate 4-nitrophenol monosolvate |
|---|---|
| Formula | C23 H30 N6 O6 |
| Calculated formula | C23 H30 N6 O6 |
| SMILES | N12[C@H]3[C@H](N4CN(C1)C[NH+](C2)C4)CCCC3.N(=O)(=O)c1ccc(O)cc1.N(=O)(=O)c1ccc([O-])cc1 |
| Title of publication | Evidence for stereoelectronic effects in the N—C—N group of 8,10,12-triaza-1-azoniatetracyclo[8.3.1.1^8,12^.0^2,7^]pentadecane 4-nitrophenolate 4-nitrophenol monosolvate from the protonation of aminal (2<i>R</i>,7<i>R</i>)-1,8,10,12-tetraazatetracyclo[8.3.1.1^8,12^.0^2,7^]pentadecane: X-ray and natural bond orbital analysis |
| Authors of publication | Rivera, Augusto; Uribe, Juan Manuel; Ríos-Motta, Jaime; Osorio, Hector Jairo; Bolte, Michael |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 4 |
| a | 6.2201 ± 0.0006 Å |
| b | 22.964 ± 0.002 Å |
| c | 16.8626 ± 0.0016 Å |
| α | 90° |
| β | 92.879 ± 0.008° |
| γ | 90° |
| Cell volume | 2405.6 ± 0.4 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0611 |
| Residual factor for significantly intense reflections | 0.044 |
| Weighted residual factors for significantly intense reflections | 0.0999 |
| Weighted residual factors for all reflections included in the refinement | 0.1065 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.94 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176760 (current) | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2019895.cif |
| 133930 | 2015-03-15 | cif/ hkl/ Adding structures of 2019895 via cif-deposit CGI script. |
2019895.cif |
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