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Information card for entry 2226578
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| Coordinates | 2226578.cif |
|---|---|
| Structure factors | 2226578.hkl |
| Original IUCr paper | HTML |
| Chemical name | Poly[bis(μ~3~-dodecyl sulfato)calcium] |
|---|---|
| Formula | C24 H50 Ca O8 S2 |
| Calculated formula | C24 H50 Ca O8 S2 |
| SMILES | O(S(=O)(=O)[O-])CCCCCCCCCCCC.C(CCCCCCCCCCC)OS(=O)(=O)[O-].[Ca+2] |
| Title of publication | Poly[bis(μ~3~-dodecyl sulfato)calcium] |
| Authors of publication | Sakane, Genta; Tomohara, Masahiro; Katayama, Yasuhiro; Hayashi, Koya |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 7 |
| Pages of publication | m749 |
| a | 5.3888 ± 0.0003 Å |
| b | 5.3834 ± 0.0003 Å |
| c | 29.1922 ± 0.0016 Å |
| α | 93.4321 ± 0.0019° |
| β | 90.099 ± 0.004° |
| γ | 118.393 ± 0.005° |
| Cell volume | 743.22 ± 0.08 Å3 |
| Cell temperature | 93 ± 2 K |
| Ambient diffraction temperature | 93 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0333 |
| Residual factor for significantly intense reflections | 0.0306 |
| Weighted residual factors for significantly intense reflections | 0.0868 |
| Weighted residual factors for all reflections included in the refinement | 0.0879 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.077 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181186 (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 2/22/65. |
2226578.cif 2226578.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. |
2226578.cif 2226578.hkl |
| 171761 | 2015-12-30 | cod/ (antanas@echidna.ibt.lt) Removing _chemical_name_common tags with whitespace values from multiple entries in range 2. |
2226578.cif 2226578.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2226578.cif 2226578.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. | 2226578.cif 2226578.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2226578.cif 2226578.hkl |
| 1452 | 2010-10-08 | hkl/ Adding Fobs data for the recent IUCr structure deposition. NB. This revision is recomitted anew after it appeared that in the original COD repository revision file '1452' was corrupt. |
2226578.cif 2226578.hkl |
| 1284 | 2010-08-08 | cif/2/ Adding the processed IUCr 2010 June and July CIFs. |
2226578.cif |
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Users of the data should acknowledge the original authors of the
structural data.