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Information card for entry 2018118
Preview
| Coordinates | 2018118.cif |
|---|---|
| Structure factors | 2018118.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 1,3,5-tris(Bromomethyl)benzene |
|---|---|
| Formula | C9 H9 Br3 |
| Calculated formula | C9 H9 Br3 |
| SMILES | BrCc1cc(cc(c1)CBr)CBr |
| Title of publication | 1,3,5-Tris(bromomethyl)benzene |
| Authors of publication | Fernandes, José A.; Vilela, Sérgio M. F.; Ribeiro-Claro, Paulo J. A.; Almeida Paz, Filipe A. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 6 |
| Pages of publication | o198 - o200 |
| a | 4.6061 ± 0.0002 Å |
| b | 8.2473 ± 0.0002 Å |
| c | 14.7545 ± 0.0004 Å |
| α | 99.756 ± 0.002° |
| β | 93.909 ± 0.002° |
| γ | 96.506 ± 0.002° |
| Cell volume | 546.64 ± 0.03 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0663 |
| Residual factor for significantly intense reflections | 0.0349 |
| Weighted residual factors for significantly intense reflections | 0.0691 |
| Weighted residual factors for all reflections included in the refinement | 0.0772 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.011 |
| Diffraction radiation wavelength | 0.71073 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. |
2018118.cif 2018118.hkl |
| 180850 | 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. |
2018118.cif 2018118.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. |
2018118.cif 2018118.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2018118.cif 2018118.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. | 2018118.cif 2018118.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2018118.cif 2018118.hkl |
| 22560 | 2011-07-04 | hkl/ Adding Fobs files for the recent IUCr data deposition. |
2018118.cif 2018118.hkl |
| 22496 | 2011-07-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2018118 via cif-deposit CGI script. |
2018118.cif |
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Users of the data should acknowledge the original authors of the
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