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Information card for entry 2018799
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| Coordinates | 2018799.cif |
|---|---|
| Structure factors | 2018799.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 1,2-Dibromo-4,5-bis(hexadecyloxy)benzene |
|---|---|
| Formula | C38 H68 Br2 O2 |
| Calculated formula | C38 H68 Br2 O2 |
| SMILES | Brc1c(Br)cc(OCCCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCCCC)c1 |
| Title of publication | Relative influence of noncovalent interactions on the melting points of a homologous series of 1,2-dibromo-4,5-dialkoxybenzenes |
| Authors of publication | Fonrouge, Ana; Cecchi, Florencia; Alborés, Pablo; Baggio, Ricardo; Cukiernik, Fabio D. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 2 |
| Pages of publication | 204 - 208 |
| a | 50.158 ± 0.005 Å |
| b | 8.36 ± 0.003 Å |
| c | 9.248 ± 0.003 Å |
| α | 90° |
| β | 94.136 ± 0.005° |
| γ | 90° |
| Cell volume | 3867.8 ± 1.9 Å3 |
| Cell temperature | 294 ± 2 K |
| Ambient diffraction temperature | 294 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 9 |
| Hermann-Mauguin space group symbol | C 1 c 1 |
| Hall space group symbol | C -2yc |
| Residual factor for all reflections | 0.0387 |
| Residual factor for significantly intense reflections | 0.024 |
| Weighted residual factors for significantly intense reflections | 0.0516 |
| Weighted residual factors for all reflections included in the refinement | 0.0533 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.841 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201957 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/01 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2018799.cif 2018799.hkl |
| 180856 | 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 2/01/87. |
2018799.cif 2018799.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. |
2018799.cif 2018799.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. | 2018799.cif 2018799.hkl |
| 75609 | 2013-03-10 | hkl/ (saulius@koala.ibt.lt) Adding newly assigned range 2 Fobs files. |
2018799.cif 2018799.hkl |
| 75436 | 2013-03-09 | cif/ Adding structures of 2018798, 2018799 via cif-deposit CGI script. |
2018799.cif |
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Users of the data should acknowledge the original authors of the
structural data.