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Information card for entry 7203285
Preview
| Coordinates | 7203285.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C15 H16 N2 O3 |
|---|---|
| Calculated formula | C15 H16 N2 O3 |
| SMILES | N1(c2c(C=Cc3c1cccc3)cccc2)C(=O)N.O.O |
| Title of publication | Systematic investigation of the relationships between 25 crystal structures containing the carbamazepine molecule or a close analogue: a case study of the XPac method |
| Authors of publication | Gelbrich, Thomas; Hursthouse, Michael B. |
| Journal of publication | CrystEngComm |
| Year of publication | 2006 |
| Journal volume | 8 |
| Journal issue | 6 |
| Pages of publication | 448 |
| a | 10.1051 ± 0.0006 Å |
| b | 28.8085 ± 0.0018 Å |
| c | 4.838 ± 0.0002 Å |
| α | 90° |
| β | 103.868 ± 0.01° |
| γ | 90° |
| Cell volume | 1367.35 ± 0.14 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 | 0.1038 |
| Residual factor for significantly intense reflections | 0.0506 |
| Weighted residual factors for significantly intense reflections | 0.077 |
| Weighted residual factors for all reflections included in the refinement | 0.0856 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.171 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 202017 (current) | 2017-10-14 | cif/ Marking COD entries in range 7 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
7203285.cif |
| 180363 | 2016-03-26 | cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/32. |
7203285.cif |
| 120435 | 2014-07-15 | cif/ (saulius@koala.ibt.lt) Restoring full bibliographies for the 310 COD entries with recently added DOIs (DOIs were generated automatically from the source file names). Mnay (most? all?) of these entries will probably be duplicates of later added ones, so this needs to be checked extra. |
7203285.cif |
| 120433 | 2014-07-15 | cif/ (saulius@koala.ibt.lt) Correcting bibliographies and inserting DOIs for 310 COD entries that had bibliographies wrong, apparently because of the bug in the COD depositions system of the time when they were deposited (the bug is fixed since then; the buggy deposition system would take bibliographies from the previous deposited entry if the bibliography for a new entry wa missing). The DOIs for these entries were restored by synthesising them from the source file names. |
7203285.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7203285.cif |
| 5312 | 2011-01-03 | cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version. |
7203285.cif |
| 1504 | 2010-09-08 | cif/7/ Adding data extracted from RSC 2005 and 2006 year publications. |
7203285.cif |
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Users of the data should acknowledge the original authors of the
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