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Information card for entry 8101773
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| Coordinates | 8101773.cif |
|---|---|
| External links | ChemSpider |
| Chemical name | 2,5-dimethyl-1-(4-nitrophenyl)-1H-pyrrole |
|---|---|
| Formula | C12 H12 N2 O2 |
| Calculated formula | C12 H12 N2 O2 |
| SMILES | O=N(=O)c1ccc(cc1)n1c(C)ccc1C |
| Title of publication | Crystal structure of 2,5-dimethyl-1-(4-nitrophenyl)-1H-pyrrole, C~24~H~24~N~4~O~4~ |
| Authors of publication | Ramos Silva, M.; Matos Beja, A.; Paixão, J. A.; Cabral, A. M. T. D. V.; Barradas, F. I. F.; Paliteiro, C.; Sobral, A. J. F. N. |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2005 |
| Journal volume | 220 |
| Journal issue | 2 |
| Pages of publication | 273 - 274 |
| a | 12.66 ± 0.006 Å |
| b | 13.8928 ± 0.0013 Å |
| c | 13.448 ± 0.008 Å |
| α | 90° |
| β | 104.26 ± 0.05° |
| γ | 90° |
| Cell volume | 2292.4 ± 1.8 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.3948 |
| Residual factor for significantly intense reflections | 0.0747 |
| Weighted residual factors for significantly intense reflections | 0.1323 |
| Weighted residual factors for all reflections included in the refinement | 0.1994 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.954 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 202018 (current) | 2017-10-14 | cif/ Marking COD entries in range 8 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
8101773.cif |
| 176728 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8. |
8101773.cif |
| 107927 | 2014-03-24 | cif/8/ (antanas@lokys.ibt.lt) Adding and updating bibliographic information: volume, authors, issue, first page, last page. |
8101773.cif |
| 80857 | 2013-04-08 | hkl/4 Adding experimental data for several structures downloaded from Inorg. Chem. 2012. Also a few minor cif fixes. |
8101773.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
8101773.cif |
| 12512 | 2011-03-05 | ../uploads/cif-deposit/cod/cif Adding structures of 8101773 via cif-deposit CGI script. |
8101773.cif |
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Users of the data should acknowledge the original authors of the
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