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Information card for entry 2228715
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| Coordinates | 2228715.cif |
|---|---|
| Structure factors | 2228715.hkl |
| Original IUCr paper | HTML |
| Chemical name | Bis[3α,7α,12α-tris(4-nitrobenzoyloxy)-5β-cholan-24-yl] disulfide‒ethyl acetate‒<i>n</i>-hexane (4/4/1) |
|---|---|
| Formula | C95.5 H111.5 N6 O26 S2 |
| Calculated formula | C95.5 H111.5 N6 O26 S2 |
| Title of publication | Bis[3α,7α,12α-tris(4-nitrobenzoyloxy)-5β-cholan-24-yl] disulfide‒ethyl acetate‒<i>n</i>-hexane (4/4/1) |
| Authors of publication | Brzezinski, Krzysztof; Tomkiel, Aneta M.; Łotowski, Zenon; Morzycki, Jacek; Dauter, Zbigniew |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 1 |
| Pages of publication | o74 - o75 |
| a | 22.81 ± 0.02 Å |
| b | 26.47 ± 0.03 Å |
| c | 30.77 ± 0.03 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 18578 ± 3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.047 |
| Residual factor for significantly intense reflections | 0.0454 |
| Weighted residual factors for significantly intense reflections | 0.1336 |
| Weighted residual factors for all reflections included in the refinement | 0.1352 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.017 |
| Diffraction radiation wavelength | 0.5904 Å |
| Diffraction radiation type | synchrotron |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181208 (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 2/22/87. |
2228715.cif 2228715.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. |
2228715.cif 2228715.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2228715.cif 2228715.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. | 2228715.cif 2228715.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2228715.cif 2228715.hkl |
| 11387 | 2011-02-15 | hkl/: Adding Reflection data for the recently deposited IUCr-originating structures. | 2228715.cif 2228715.hkl |
| 9848 | 2011-02-10 | ../uploads/cif-deposit/cod/cif Adding structures of 2228715 via cif-deposit CGI script. |
2228715.cif |
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Users of the data should acknowledge the original authors of the
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