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Information card for entry 2104794
Preview
| Coordinates | 2104794.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | HEPES |
|---|---|
| Chemical name | 4-(2-hydroxyethyl)-1-piperazineethanesulfonic acid |
| Formula | C8 H18 N2 O4 S |
| Calculated formula | C8 H18 N2 O4 S |
| SMILES | O=S(=O)([O-])CC[NH+]1CCN(CC1)CCO |
| Title of publication | An experimental charge density of HEPES |
| Authors of publication | Śledź, Paweł; Kamiński, Radosław; Chruszcz, Maksymilian; Zimmerman, Matthew D.; Minor, Wladek; Woźniak, Krzysztof |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 4 |
| Pages of publication | 482 - 492 |
| a | 8.3222 ± 0.0002 Å |
| b | 9.5441 ± 0.0002 Å |
| c | 27.0123 ± 0.0006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2145.53 ± 0.08 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.063 |
| Residual factor for significantly intense reflections | 0.023 |
| Weighted residual factors for all reflections included in the refinement | 0.048 |
| RFsqd | 0.027 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.171 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301802 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/10 Each referenced PubChem compound corresponds to the full crystal structure. |
2104794.cif |
| 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. |
2104794.cif |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2104794.cif |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2104794.cif |
| 11721 | 2011-02-16 | cif/2/ Redepositing IUCr CIFs that were formally processed with an old version of cif_fix_values script. |
2104794.cif |
| 5310 | 2011-01-02 | cif/ Running cif_fix_enum with the core CIF dictionary on COD ranges 2, 8 and 9. Range 9 remained unchanged, and in ranges 2 and 8 there were 17309 modified files, most changes were fixes enumerator case. |
2104794.cif |
| 1552 | 2010-10-08 | cif/2/ Adding data from Acta-Cryst-B-2010_04/. |
2104794.cif |
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Users of the data should acknowledge the original authors of the
structural data.