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Information card for entry 2102558
Preview
| Coordinates | 2102558.cif |
|---|---|
| Original IUCr paper | HTML |
| Chemical name | bis(1-chloro-2,2,4,4-tetramethyl-3-oxocyclobutyl)pentasulfane |
|---|---|
| Formula | C16 H24 Cl2 O2 S5 |
| Calculated formula | C16 H24 Cl2 O2 S5 |
| SMILES | O=C1C(C)(C)C(C1(C)C)(Cl)SSSSSC1(Cl)C(C)(C)C(=O)C1(C)C |
| Title of publication | Bis(1-chloro-2,2,4,4-tetramethyl-3-oxocyclobutan-1-yl)pentasulfane: an Occupancy Modulated Structure |
| Authors of publication | Rae, David; Linden, Anthony; Majchrzak, Agnieszka; Mloston, Grzegorz; Heimgartner, Heinz |
| Journal of publication | Acta Crystallographica, Section B |
| Year of publication | 2004 |
| Journal volume | 60 |
| Journal issue | 4 |
| Pages of publication | 416 - 423 |
| a | 11.6666 ± 0.0001 Å |
| b | 8.1343 ± 0.0001 Å |
| c | 23.8366 ± 0.0002 Å |
| α | 90° |
| β | 99.6985 ± 0.0006° |
| γ | 90° |
| Cell volume | 2229.75 ± 0.04 Å3 |
| Cell temperature | 160 ± 1 K |
| Ambient diffraction temperature | 160 ± 1 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0517 |
| Residual factor for significantly intense reflections | 0.0325 |
| Weighted residual factors for significantly intense reflections | 0.0782 |
| Weighted residual factors for all reflections included in the refinement | 0.0863 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.035 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176768 (current) | 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. |
2102558.cif |
| 91933 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 2x CIFs. |
2102558.cif |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2102558.cif |
| 966 | 2010-01-30 | cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated. |
2102558.cif |
| 853 | 2009-11-16 | cif/ Reconstructing spacegroup designators from the symmetry operators were possible. The comands used can be found in the log file reformat-spacegroups-2009.11.14.log committed with the current revision. Only lines that contained spacegroup designators were changed, and all files pass vcif test after the conversion. |
2102558.cif |
| 340 | 2008-04-05 | Fixing CIF files headers in the CIF files from the Acta-Cryst-B/ retrospecive deposition. |
2102558.cif |
| 326 | 2008-04-03 | Adding all Acta Cryst. B, C, and E missing retrospective CIF files up to 2008 February, generated from the files that were automatically downloaded from the IUCr site. |
2102558.cif |
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Users of the data should acknowledge the original authors of the
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