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Information card for entry 4024211
Preview
| Coordinates | 4024211.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 2,3,6,7,12,13-hexabromo-9,10-dibutyltriptycene |
|---|---|
| Formula | C28 H24 Br6 |
| Calculated formula | C28 H24 Br6 |
| SMILES | Brc1cc2C3(c4cc(Br)c(Br)cc4C(c2cc1Br)(c1cc(Br)c(Br)cc31)CCCC)CCCC |
| 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 | 9.377 ± 0.0002 Å |
| b | 10.8057 ± 0.0002 Å |
| c | 14.9048 ± 0.0003 Å |
| α | 106.194 ± 0.001° |
| β | 91.617 ± 0.001° |
| γ | 106.409 ± 0.001° |
| Cell volume | 1381.82 ± 0.05 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0365 |
| Residual factor for significantly intense reflections | 0.0242 |
| Weighted residual factors for significantly intense reflections | 0.0533 |
| Weighted residual factors for all reflections included in the refinement | 0.0568 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.042 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178421 (current) | 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. |
4024211.cif |
| 120074 | 2014-07-11 | Adding DOIs to range 4/02 structures. | 4024211.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4024211.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. |
4024211.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. |
4024211.cif |
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