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Information card for entry 2240569
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| Coordinates | 2240569.cif |
|---|---|
| Structure factors | 2240569.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1,3,6,8-Tetraazatricyclo[4.4.1.1^3,8^]dodecane‒4-bromophenol (2/1) |
|---|---|
| Formula | C20 H26 Br2 N4 O2 |
| Calculated formula | C20 H26 Br2 N4 O2 |
| Title of publication | Crystal structure of the co-crystalline adduct 1,3,6,8-tetraazatricyclo[4.4.1.1^3,8^]dodecane (TATD)‒4-bromophenol (1/2) |
| Authors of publication | Rivera, Augusto; Uribe, Juan Manuel; Rojas, Jicli José; Ríos-Motta, Jaime; Bolte, Michael |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 5 |
| Pages of publication | 463 - 465 |
| a | 20.693 ± 0.002 Å |
| b | 21.7954 ± 0.0018 Å |
| c | 9.4649 ± 0.0009 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 4268.8 ± 0.7 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 43 |
| Hermann-Mauguin space group symbol | F d d 2 |
| Hall space group symbol | F 2 -2d |
| Residual factor for all reflections | 0.0374 |
| Residual factor for significantly intense reflections | 0.0319 |
| Weighted residual factors for significantly intense reflections | 0.0668 |
| Weighted residual factors for all reflections included in the refinement | 0.0685 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.005 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181905 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/05 |
2240569.cif 2240569.hkl |
| 181325 | 2016-04-03 | hkl/2/24/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/24/05. |
2240569.cif 2240569.hkl |
| 176809 | 2016-02-21 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 2. |
2240569.cif 2240569.hkl |
| 135221 | 2015-04-10 | cif/ hkl/ Adding structures of 2240569 via cif-deposit CGI script. |
2240569.cif 2240569.hkl |
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Users of the data should acknowledge the original authors of the
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