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Information card for entry 2017595
Preview
| Coordinates | 2017595.cif |
|---|---|
| Structure factors | 2017595.hkl |
| Original IUCr paper | HTML |
| Chemical name | 3-(4-nitrophenyl)-4-phenyl-1<i>H</i>-pyrazolo[3,4-<i>b</i>]pyridine |
|---|---|
| Formula | C18 H12 N4 O2 |
| Calculated formula | C18 H12 N4 O2 |
| SMILES | [nH]1nc(c2c(ccnc12)c1ccccc1)c1ccc(cc1)N(=O)=O |
| Title of publication | A hydrogen-bonded dimer in 6-(4-bromophenyl)-3-methyl-1-phenyl-4,5-dihydro-1<i>H</i>-pyrazolo[3,4-<i>b</i>]pyridine and a chain of rings built from N—H···N and C—H···π(pyridine) hydrogen bonds in 3-(4-nitrophenyl)-4-phenyl-1<i>H</i>-pyrazolo[3,4-<i>b</i>]pyridine |
| Authors of publication | Quiroga, Jairo; Trilleras, Jorge; Hursthouse, Michael B.; Cobo, Justo; Glidewell, Christopher |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 4 |
| Pages of publication | o163 - o167 |
| a | 7.0408 ± 0.0001 Å |
| b | 9.636 ± 0.0003 Å |
| c | 11.1961 ± 0.0003 Å |
| α | 84.906 ± 0.001° |
| β | 89.177 ± 0.002° |
| γ | 81.012 ± 0.002° |
| Cell volume | 747.31 ± 0.03 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0494 |
| Residual factor for significantly intense reflections | 0.0384 |
| Weighted residual factors for significantly intense reflections | 0.0944 |
| Weighted residual factors for all reflections included in the refinement | 0.1012 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.058 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180844 (current) | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/75. |
2017595.cif 2017595.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2017595.cif 2017595.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2017595.cif 2017595.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2017595.cif 2017595.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2017595.cif 2017595.hkl |
| 5310 | 2011-01-02 | cif/ Running cif_fix_enum with the core CIF dictionary on COD ranges 2, 8 and 9. Range 9 remained unchanged, and in ranges 2 and 8 there were 17309 modified files, most changes were fixes enumerator case. |
2017595.cif 2017595.hkl |
| 1157 | 2010-05-06 | hkl/ Adding Fobs data for the recent IUCr deposition. |
2017595.cif 2017595.hkl |
| 1146 | 2010-05-03 | cif/2/ Adding CIFs from the recent Acta Cryst. B, C and J. Appl. Cryst. deposition. |
2017595.cif |
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