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Information card for entry 4024214
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| Coordinates | 4024214.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Chemical name | 2,3,6,7,12,13-hexabromotriptycene |
|---|---|
| Formula | C20 H8 Br6 |
| Calculated formula | C20 H8 Br6 |
| SMILES | Brc1c(Br)cc2c(C3c4c(C2c2c3cc(Br)c(Br)c2)cc(Br)c(Br)c4)c1 |
| Title of publication | A Triphenylene-Based Triptycene with Large Free Volume Synthesized by Zirconium-Mediated Biphenylation |
| Authors of publication | Cameron L. Hilton; Christopher R. Jamison; Hannah K. Zane; Benjamin T. King |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2009 |
| Journal volume | 74 |
| Pages of publication | 405 - 407 |
| a | 15.4178 ± 0.0008 Å |
| b | 9.5733 ± 0.0005 Å |
| c | 15.4178 ± 0.0008 Å |
| α | 90° |
| β | 117.43° |
| γ | 90° |
| Cell volume | 2019.72 ± 0.18 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 3 |
| 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 | 0.0598 |
| Residual factor for significantly intense reflections | 0.0316 |
| Weighted residual factors for significantly intense reflections | 0.0654 |
| Weighted residual factors for all reflections included in the refinement | 0.0728 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.023 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201982 (current) | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4024214.cif |
| 178421 | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/42. |
4024214.cif |
| 120074 | 2014-07-11 | Adding DOIs to range 4/02 structures. | 4024214.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4024214.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. |
4024214.cif |
| 948 | 2010-01-19 | cif/ Adding CIFs for the Acta-Cryst-B-2009_06/ Acta-Cryst-C-2009_12/ Acta-Cryst-E-2009_12/ J-Appl-Cryst-2009_06/ J-Org-Chem-2009/ deposition. |
4024214.cif |
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