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Information card for entry 4111070
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| Coordinates | 4111070.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Common name | acetic acid:10,11-dihydrocarbamazepine |
|---|---|
| Chemical name | acetic acid:10,11-dihydrocarbamazepine |
| Formula | C17 H18 N2 O3 |
| Calculated formula | C17 H18 N2 O3 |
| SMILES | O=C(N)N1c2ccccc2CCc2ccccc12.O=C(O)C |
| Title of publication | Prediction and Observation of Isostructurality Induced by Solvent Incorporation in Multicomponent Crystals |
| Authors of publication | Aurora J. Cruz Cabeza; Graeme M. Day; W. D. Samuel Motherwell; William Jones |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2006 |
| Journal volume | 128 |
| Pages of publication | 14466 - 14467 |
| a | 5.2995 ± 0.0001 Å |
| b | 15.4255 ± 0.0004 Å |
| c | 18.7201 ± 0.0006 Å |
| α | 90° |
| β | 95.174 ± 0.001° |
| γ | 90° |
| Cell volume | 1524.08 ± 0.07 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0578 |
| Residual factor for significantly intense reflections | 0.0429 |
| Weighted residual factors for significantly intense reflections | 0.1032 |
| Weighted residual factors for all reflections included in the refinement | 0.1119 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.028 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201982 (current) | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4111070.cif |
| 178881 | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/10. |
4111070.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4111070.cif |
| 60594 | 2012-06-15 | cif/ Adding structures of 4111070 via cif-deposit CGI script. |
4111070.cif |
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Users of the data should acknowledge the original authors of the
structural data.