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Information card for entry 2017706
Preview
| Coordinates | 2017706.cif |
|---|---|
| Structure factors | 2017706.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Common name | Tris(4-bromophenyl)amine |
|---|---|
| Chemical name | 4-bromo-N,N-bis(4-bromophenyl)aniline |
| Formula | C18 H12 Br3 N |
| Calculated formula | C18 H12 Br3 N |
| SMILES | Brc1ccc(N(c2ccc(Br)cc2)c2ccc(Br)cc2)cc1 |
| Title of publication | Tris(4-bromophenyl)aminium hexachloridoantimonate (`Magic Blue'): a strong oxidant with low inner-sphere reorganization |
| Authors of publication | Quiroz-Guzman, Mauricio; Brown, Seth N. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 7 |
| Pages of publication | m171 - m173 |
| a | 9.397 ± 0.0006 Å |
| b | 16.0352 ± 0.0015 Å |
| c | 11.3688 ± 0.0007 Å |
| α | 90° |
| β | 107.534 ± 0.004° |
| γ | 90° |
| Cell volume | 1633.5 ± 0.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0464 |
| Residual factor for significantly intense reflections | 0.0304 |
| Weighted residual factors for significantly intense reflections | 0.0592 |
| Weighted residual factors for all reflections included in the refinement | 0.0637 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.022 |
| 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. |
2017706.cif 2017706.hkl |
| 180846 | 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 2/01/77. |
2017706.cif 2017706.hkl |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
2017706.cif 2017706.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2017706.cif 2017706.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. | 2017706.cif 2017706.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2017706.cif 2017706.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. |
2017706.cif 2017706.hkl |
| 1284 | 2010-08-08 | cif/2/ Adding the processed IUCr 2010 June and July CIFs. |
2017706.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.