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Information card for entry 7150613
Preview
| Coordinates | 7150613.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C12 H6 Br2 |
|---|---|
| Calculated formula | C12 H6 Br2 |
| SMILES | Brc1c2C=Cc3c(Br)ccc(cc1)c23 |
| Title of publication | Diels‒Alder reactions of 3,6-disubstituted 1,2,4,5-tetrazines. Synthesis and X-ray crystal structures of diazafluoranthene derivatives |
| Authors of publication | Rahanyan, Nelli; Linden, Anthony; Baldridge, Kim K.; Siegel, Jay S. |
| Journal of publication | Organic & Biomolecular Chemistry |
| Year of publication | 2009 |
| Journal volume | 7 |
| Journal issue | 10 |
| Pages of publication | 2082 - 2092 |
| a | 7.8327 ± 0.0002 Å |
| b | 19.1058 ± 0.0004 Å |
| c | 6.8699 ± 0.0002 Å |
| α | 90° |
| β | 105.77 ± 0.0013° |
| γ | 90° |
| Cell volume | 989.39 ± 0.04 Å3 |
| Cell temperature | 160 ± 1 K |
| Ambient diffraction temperature | 160 ± 1 K |
| Number of distinct elements | 3 |
| 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 | 0.0542 |
| Residual factor for significantly intense reflections | 0.0402 |
| Weighted residual factors for significantly intense reflections | 0.0937 |
| Weighted residual factors for all reflections included in the refinement | 0.1004 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.086 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 202017 (current) | 2017-10-14 | cif/ Marking COD entries in range 7 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
7150613.cif |
| 180292 | 2016-03-26 | cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/06. |
7150613.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7150613.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7150613.cif |
| 1167 | 2010-05-13 | cif/ Adding data from the rest of 2009 RSC journals, Inorg-Chem-2008 and Chem-Comm-2010_18-19. |
7150613.cif |
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Users of the data should acknowledge the original authors of the
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