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Information card for entry 4024247
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| Coordinates | 4024247.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | cif-1-Bromo-4-4(4-nitrophenyl)but-1-en-3-yne |
|---|---|
| Formula | C10 H6 Br N O2 |
| Calculated formula | C10 H6 Br N O2 |
| SMILES | Br\C=C/C#Cc1ccc(N(=O)=O)cc1 |
| Title of publication | Synthesis and Characterization of Tetrathiafulvalene-Substituted Di- and Tetraethynylethenes with p-Nitrophenyl Acceptors |
| Authors of publication | Asbjørn S. Andersson; Lasse Kerndrup; Anders Ø. Madsen; Kristine Kilså; Mogens Brøndsted Nielsen; Philip R. La Porta; Ivan Biaggio |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2009 |
| Journal volume | 74 |
| Pages of publication | 375 - 382 |
| a | 7.203 ± 0.001 Å |
| b | 7.444 ± 0.0014 Å |
| c | 9.295 ± 0.001 Å |
| α | 82.759 ± 0.01° |
| β | 73.703 ± 0.01° |
| γ | 89.824 ± 0.012° |
| Cell volume | 474.28 ± 0.12 Å3 |
| Cell temperature | 122 ± 5 K |
| Ambient diffraction temperature | 122.4 ± 0.5 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0408 |
| Residual factor for significantly intense reflections | 0.032 |
| Weighted residual factors for significantly intense reflections | 0.1166 |
| Weighted residual factors for all reflections included in the refinement | 0.1328 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.013 |
| 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. |
4024247.cif |
| 120074 | 2014-07-11 | Adding DOIs to range 4/02 structures. | 4024247.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4024247.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. |
4024247.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. |
4024247.cif |
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