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Information card for entry 2228968
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| Coordinates | 2228968.cif |
|---|---|
| Structure factors | 2228968.hkl |
| Original IUCr paper | HTML |
| Chemical name | <i>e</i>,<i>e</i><i>trans</i>-Cyclohexane-1,4-carboxylic acid‒hexamethylenetetramine (1/2) |
|---|---|
| Formula | C20 H36 N8 O4 |
| Calculated formula | C20 H36 N8 O4 |
| SMILES | C1N2CN3CN1CN(C2)C3.C1N2CN3CN1CN(C2)C3.OC(=O)[C@@H]1CC[C@H](CC1)C(=O)O |
| Title of publication | <i>e</i>,<i>e</i>-<i>trans</i>-Cyclohexane-1,4-carboxylic acid‒hexamethylenetetramine (1/2) |
| Authors of publication | Lemmerer, Andreas |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 2 |
| Pages of publication | o248 |
| a | 5.9182 ± 0.0001 Å |
| b | 31.5242 ± 0.0006 Å |
| c | 6.1193 ± 0.0001 Å |
| α | 90° |
| β | 109.144 ± 0.001° |
| γ | 90° |
| Cell volume | 1078.52 ± 0.03 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 significantly intense reflections | 0.0395 |
| Weighted residual factors for all reflections included in the refinement | 0.1127 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.893 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181210 (current) | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/89. |
2228968.cif 2228968.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2228968.cif 2228968.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2228968.cif 2228968.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. | 2228968.cif 2228968.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2228968.cif 2228968.hkl |
| 14261 | 2011-03-09 | Adding the Fobs data for the recenty deposited IUCr structrures. | 2228968.cif 2228968.hkl |
| 11986 | 2011-03-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2228968 via cif-deposit CGI script. |
2228968.cif |
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Users of the data should acknowledge the original authors of the
structural data.