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Information card for entry 2228992
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| Coordinates | 2228992.cif |
|---|---|
| Structure factors | 2228992.hkl |
| Original IUCr paper | HTML |
| Chemical name | Bis(cyclohexylammonium) 2,2'-disulfanediyldibenzoate |
|---|---|
| Formula | C26 H36 N2 O4 S2 |
| Calculated formula | C26 H36 N2 O4 S2 |
| SMILES | C(=O)(c1c(cccc1)SSc1c(C(=O)[O-])cccc1)[O-].C1(CCCCC1)[NH3+].C1(CCCCC1)[NH3+] |
| Title of publication | Bis(cyclohexylammonium) 2,2'-disulfanediyldibenzoate |
| Authors of publication | Wei, Xinting; Li, Jing; Yin, Handong |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 2 |
| Pages of publication | o319 |
| a | 11.6411 ± 0.0015 Å |
| b | 11.6411 ± 0.0015 Å |
| c | 20.105 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2724.5 ± 0.6 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 82 |
| Hermann-Mauguin space group symbol | I -4 |
| Hall space group symbol | I -4 |
| Residual factor for all reflections | 0.1027 |
| Residual factor for significantly intense reflections | 0.0447 |
| Weighted residual factors for significantly intense reflections | 0.096 |
| Weighted residual factors for all reflections included in the refinement | 0.124 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
| 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. |
2228992.cif 2228992.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. |
2228992.cif 2228992.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2228992.cif 2228992.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. | 2228992.cif 2228992.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2228992.cif 2228992.hkl |
| 14261 | 2011-03-09 | Adding the Fobs data for the recenty deposited IUCr structrures. | 2228992.cif 2228992.hkl |
| 12010 | 2011-03-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2228992 via cif-deposit CGI script. |
2228992.cif |
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Users of the data should acknowledge the original authors of the
structural data.