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Information card for entry 2017677
Preview
| Coordinates | 2017677.cif |
|---|---|
| Structure factors | 2017677.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | Benzo[<i>h</i>]pyrazolo[3,4-<i>b</i>]quinoline-5,6(10<i>H</i>)-dione |
|---|---|
| Formula | C27 H17 N3 O2 |
| Calculated formula | C27 H17 N3 O2 |
| SMILES | c1cccc2C(=O)C(=O)c3c(c4c(nn(c4nc3c12)c1ccccc1)C)c1ccccc1 |
| Title of publication | Two similarly substituted benzo[<i>h</i>]pyrazolo[3,4-<i>b</i>]quinoline-5,6(10<i>H</i>)-diones: supramolecular structures in two and three dimensions |
| Authors of publication | Díaz, Yurina; Quiroga, Jairo; Cobo, Justo; Glidewell, Christopher |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 6 |
| Pages of publication | o305 - o309 |
| a | 15.436 ± 0.005 Å |
| b | 13.622 ± 0.007 Å |
| c | 9.359 ± 0.005 Å |
| α | 90° |
| β | 105 ± 0.04° |
| γ | 90° |
| Cell volume | 1900.9 ± 1.6 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 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 | 0.0762 |
| Residual factor for significantly intense reflections | 0.0485 |
| Weighted residual factors for significantly intense reflections | 0.0956 |
| Weighted residual factors for all reflections included in the refinement | 0.1063 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.11 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201957 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/01 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2017677.cif 2017677.hkl |
| 180845 | 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 2/01/76. |
2017677.cif 2017677.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. |
2017677.cif 2017677.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2017677.cif 2017677.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. | 2017677.cif 2017677.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2017677.cif 2017677.hkl |
| 1452 | 2010-10-08 | hkl/ Adding Fobs data for the recent IUCr structure deposition. NB. This revision is recomitted anew after it appeared that in the original COD repository revision file '1452' was corrupt. |
2017677.cif 2017677.hkl |
| 1284 | 2010-08-08 | cif/2/ Adding the processed IUCr 2010 June and July CIFs. |
2017677.cif |
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Users of the data should acknowledge the original authors of the
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