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Information card for entry 2018193
Preview
| Coordinates | 2018193.cif |
|---|---|
| Structure factors | 2018193.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2,2'-(ethane-1,2-diyl)bis[2-(5-bromothiophen-2-yl)-1,3-dioxolane] |
|---|---|
| Formula | C16 H16 Br2 O4 S2 |
| Calculated formula | C16 H16 Br2 O4 S2 |
| SMILES | Brc1ccc(s1)C1(CCC2(OCCO2)c2ccc(s2)Br)OCCO1 |
| Title of publication | 2,2'-(Ethane-1,2-diyl)bis[2-(5-bromothiophen-2-yl)-1,3-dioxolane] at 100K refined using a multipolar atom model |
| Authors of publication | Ahmed, Maqsood; Noureen, Sajida; Gros, Philippe C.; Guillot, Benoit; Jelsch, Christian |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 8 |
| Pages of publication | o329 - o333 |
| a | 19.255 ± 0.001 Å |
| b | 5.7804 ± 0.0004 Å |
| c | 16.9328 ± 0.0006 Å |
| α | 90° |
| β | 112.845 ± 0.004° |
| γ | 90° |
| Cell volume | 1736.81 ± 0.17 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0219 |
| Residual factor for significantly intense reflections | 0.0212 |
| Weighted residual factors for significantly intense reflections | 0.0521 |
| Weighted residual factors for all reflections included in the refinement | 0.0527 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.044 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180850 (current) | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/81. |
2018193.cif 2018193.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2018193.cif 2018193.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2018193.cif 2018193.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. | 2018193.cif 2018193.hkl |
| 27511 | 2011-10-06 | hkl/ Committing assigned Fobs data for the recently deposited coordinates from IUCr journals. |
2018193.cif 2018193.hkl |
| 27107 | 2011-09-29 | ../uploads/cif-deposit/cod/cif Adding structures of 2018193 via cif-deposit CGI script. |
2018193.cif |
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Users of the data should acknowledge the original authors of the
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