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Information card for entry 2107460
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| Coordinates | 2107460.cif |
|---|---|
| Structure factors | 2107460.hkl |
| Original IUCr paper | HTML |
| Formula | C15 H12 N2 O |
|---|---|
| Calculated formula | C15 H12 N2 O |
| SMILES | O=C(N)N1c2ccccc2C=Cc2ccccc12 |
| Title of publication | Electron density, disorder and polymorphism: high-resolution diffraction studies of the highly polymorphic neuralgic drug carbamazepine |
| Authors of publication | Sovago, Ioana; Gutmann, Matthias J.; Senn, Hans Martin; Thomas, Lynne H.; Wilson, Chick C.; Farrugia, Louis J. |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2016 |
| Journal volume | 72 |
| Journal issue | 1 |
| Pages of publication | 39 - 50 |
| a | 7.498 ± 0.0015 Å |
| b | 11.058 ± 0.002 Å |
| c | 13.789 ± 0.003 Å |
| α | 90° |
| β | 92.838 ± 0.016° |
| γ | 90° |
| Cell volume | 1141.9 ± 0.4 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0679 |
| Residual factor for significantly intense reflections | 0.0679 |
| Weighted residual factors for significantly intense reflections | 0.164 |
| Weighted residual factors for all reflections included in the refinement | 0.164 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.069 |
| Diffraction radiation wavelength | 0.42 Å |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181885 (current) | 2016-04-06 | hkl/2/10/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/10/74. |
2107460.cif 2107460.hkl |
| 176610 | 2016-02-17 | cif/ Updating files of 2107456, 2107457, 2107458, 2107459, 2107460 Original log message: Adding full bibliography for 2107456--2107460.cif. |
2107460.cif 2107460.hkl |
| 176559 | 2016-02-17 | cif/ Updating files of 2107456, 2107457, 2107458, 2107459, 2107460 Original log message: Adding full bibliography for 2107456--2107460.cif. |
2107460.cif 2107460.hkl |
| 174997 | 2016-01-25 | cif/ hkl/ Adding structures of 2107456, 2107457, 2107458, 2107459, 2107460 via cif-deposit CGI script. |
2107460.cif 2107460.hkl |
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Users of the data should acknowledge the original authors of the
structural data.