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Information card for entry 2020443
Preview
| Coordinates | 2020443.cif |
|---|---|
| Structure factors | 2020443.hkl |
| Original IUCr paper | HTML |
| Chemical name | Bis[μ-(<i>R</i>)-2-({[4-(3-methoxypropoxy)-3-methylpyridin-2-yl]methyl}sulfinyl)-6,7-dihydro-3<i>H</i>-benzofuro[5,6-<i>d</i>]imidazol-1-ido]bis{dimethanol[(<i>R</i>)-2-({[4-(3-methoxypropoxy)-3-methylpyridin-2-yl]methyl}sulfinyl)-6,7-dihydro-3<i>H</i>-benzofuro[5,6-<i>d</i>]imidazol-1-ido]calcium(II)} methanol hexasolvate |
|---|---|
| Formula | C90 H128 Ca2 N12 O26 S4 |
| Calculated formula | C90 H128 Ca2 N12 O26 S4 |
| Title of publication | Crystal structure and bonding analysis of the first dinuclear calcium(II)‒proton-pump inhibitor (PPI) `butterfly molecule': a combined microcrystal synchrotron and DFT study |
| Authors of publication | Cong, Hengjiang |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2016 |
| Journal volume | 72 |
| Journal issue | 4 |
| Pages of publication | 326 - 336 |
| a | 32.1 ± 0.006 Å |
| b | 10.56 ± 0.002 Å |
| c | 15.8 ± 0.003 Å |
| α | 90° |
| β | 110.7 ± 0.03° |
| γ | 90° |
| Cell volume | 5010.1 ± 1.9 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 5 |
| Hermann-Mauguin space group symbol | C 1 2 1 |
| Hall space group symbol | C 2y |
| Residual factor for all reflections | 0.0364 |
| Residual factor for significantly intense reflections | 0.0358 |
| Weighted residual factors for significantly intense reflections | 0.0941 |
| Weighted residual factors for all reflections included in the refinement | 0.0948 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.077 |
| Diffraction radiation wavelength | 0.79987 Å |
| Diffraction radiation type | synchrotron |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 182543 (current) | 2016-05-04 | cif/ Updating files of 2020443 Original log message: Adding full bibliography for 2020443.cif. |
2020443.cif 2020443.hkl |
| 181874 | 2016-04-06 | hkl/2/02/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/02/04 |
2020443.cif 2020443.hkl |
| 179284 | 2016-03-23 | cif/ hkl/ Adding structures of 2020443 via cif-deposit CGI script. |
2020443.cif 2020443.hkl |
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Users of the data should acknowledge the original authors of the
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