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Information card for entry 2020409
Preview
| Coordinates | 2020409.cif |
|---|---|
| Structure factors | 2020409.hkl |
| Original IUCr paper | HTML |
| Chemical name | (10,11-Dihydro-5<i>H</i>-dibenzo[<i>b</i>,<i>f</i>]azepin-5-yl)(hydroxy)methylidene]azanium bromide monohydrate |
|---|---|
| Formula | C15 H17 Br N2 O2 |
| Calculated formula | C15 H17 Br N2 O2 |
| SMILES | [Br-].OC(=[N+]1c2c(CCc3c1cccc3)cccc2)N.O |
| Title of publication | Salt forms of the pharmaceutical amide dihydrocarbamazepine |
| Authors of publication | Buist, Amanda R.; Kennedy, Alan R. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2016 |
| Journal volume | 72 |
| Journal issue | 2 |
| Pages of publication | 155 - 160 |
| a | 5.4857 ± 0.0002 Å |
| b | 24.5526 ± 0.0009 Å |
| c | 10.9796 ± 0.0004 Å |
| α | 90° |
| β | 96.931 ± 0.003° |
| γ | 90° |
| Cell volume | 1468.02 ± 0.09 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0528 |
| Residual factor for significantly intense reflections | 0.0361 |
| Weighted residual factors for significantly intense reflections | 0.0708 |
| Weighted residual factors for all reflections included in the refinement | 0.0779 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.02 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181874 (current) | 2016-04-06 | hkl/2/02/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/02/04 |
2020409.cif 2020409.hkl |
| 177478 | 2016-03-04 | cif/ Updating files of 2020407, 2020408, 2020409 Original log message: Adding full bibliography for 2020407--2020409.cif. |
2020409.cif 2020409.hkl |
| 175182 | 2016-01-28 | cif/ hkl/ Adding structures of 2020407, 2020408, 2020409 via cif-deposit CGI script. |
2020409.cif 2020409.hkl |
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Users of the data should acknowledge the original authors of the
structural data.