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Information card for entry 2104946
Preview
| Coordinates | 2104946.cif |
|---|---|
| Structure factors | 2104946.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | bis(toluidine carboxylic acid).(hexamethylenetetramine) |
|---|---|
| Formula | C22 H28 N4 O4 |
| Calculated formula | C22 H28 N4 O4 |
| SMILES | C1N2CN3CN1CN(C2)C3.c1(ccc(cc1)C)C(=O)O.c1(ccc(cc1)C)C(=O)O |
| Title of publication | Seven hexamethylenetetramine (HMTA) complexes with mono- and dicarboxylic acids: analysis of packing modes of HMTA complexes in the literature |
| Authors of publication | Lemmerer, Andreas |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 2 |
| Pages of publication | 177 - 192 |
| a | 6.1754 ± 0.0018 Å |
| b | 28.234 ± 0.007 Å |
| c | 12.154 ± 0.003 Å |
| α | 90° |
| β | 99.869 ± 0.015° |
| γ | 90° |
| Cell volume | 2087.8 ± 1 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 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 | 0.1952 |
| Residual factor for significantly intense reflections | 0.1209 |
| Weighted residual factors for significantly intense reflections | 0.3241 |
| Weighted residual factors for all reflections included in the refinement | 0.3664 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.099 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201972 (current) | 2017-10-13 | cif/ Marking COD entries in range 2/10 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2104946.cif 2104946.hkl |
| 180908 | 2016-04-02 | hkl/2/10/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10/49. |
2104946.cif 2104946.hkl |
| 176768 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10. |
2104946.cif 2104946.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2104946.cif 2104946.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2104946.cif 2104946.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2104946.cif 2104946.hkl |
| 19531 | 2011-05-17 | hkl/2/ Adding Fobs data for the latest IUCr deposition. |
2104946.cif 2104946.hkl |
| 19324 | 2011-05-06 | ../uploads/cif-deposit/cod/cif Adding structures of 2104944, 2104945, 2104946, 2104947, 2104948, 2104949, 2104950 via cif-deposit CGI script. |
2104946.cif |
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Users of the data should acknowledge the original authors of the
structural data.