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Information card for entry 2205821
Preview
| Coordinates | 2205821.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Common name | Carbamazepine‒2,2,2-trifluoroethanol (1/1) |
|---|---|
| Chemical name | 5H-dibenzo[b,f]azepine-5-carboxamide‒2,2,2-trifluoroethanol (1/1) |
| Formula | C17 H15 F3 N2 O2 |
| Calculated formula | C17 H15 F3 N2 O2 |
| SMILES | C(=O)(N1c2ccccc2C=Cc2ccccc12)N.C(CO)(F)(F)F |
| Title of publication | Carbamazepine‒2,2,2-trifluoroethanol (1/1) |
| Authors of publication | Lohani, Sachin; Zhang, Yuegang; Chyall, Leonard J.; Mougin-Andres, Patricia; Muller, Francis X.; Grant, David J. W. |
| Journal of publication | Acta Crystallographica, Section E |
| Year of publication | 2005 |
| Journal volume | 61 |
| Journal issue | 5 |
| Pages of publication | o1312 - o1310 |
| a | 10.236 ± 0.002 Å |
| b | 12.937 ± 0.002 Å |
| c | 13.614 ± 0.002 Å |
| α | 62.419 ± 0.002° |
| β | 88.218 ± 0.002° |
| γ | 84.286 ± 0.002° |
| Cell volume | 1589.8 ± 0.5 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0682 |
| Residual factor for significantly intense reflections | 0.0464 |
| Weighted residual factors for significantly intense reflections | 0.1217 |
| Weighted residual factors for all reflections included in the refinement | 0.1403 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.052 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 211332 (current) | 2018-10-05 | cif/ Fixing enumeration values for CIF data items _atom_sites_solution_* using cif_fix_values. Data item relocations and exclusion of CIF comment lines might have occurred due to the usage of cif_filter. |
2205821.cif |
| 208159 | 2018-06-07 | cif/2/ (antanas@echidna) Updating space group information in entries 2015444, 2015673, 2020104, 2205821, 2209371, 2209430, 2209918. |
2205821.cif |
| 201973 | 2017-10-13 | cif/2/ Marking COD entries in range 2/20 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2205821.cif |
| 176774 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/20. |
2205821.cif |
| 91933 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 2x CIFs. |
2205821.cif |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2205821.cif |
| 966 | 2010-01-30 | cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated. |
2205821.cif |
| 326 | 2008-04-03 | Adding all Acta Cryst. B, C, and E missing retrospective CIF files up to 2008 February, generated from the files that were automatically downloaded from the IUCr site. |
2205821.cif |
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Users of the data should acknowledge the original authors of the
structural data.