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Information card for entry 2018362
Preview
| Coordinates | 2018362.cif |
|---|---|
| Structure factors | 2018362.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 4-(4-bromophenyl)-6-chloro-3-methyl-1- phenylpyrazolo[3,4-<i>b</i>]pyridine-5-carbaldehyde |
|---|---|
| Formula | C20 H13 Br Cl N3 O |
| Calculated formula | C20 H13 Br Cl N3 O |
| SMILES | n1(nc(c2c(c(c(nc12)Cl)C=O)c1ccc(Br)cc1)C)c1ccccc1 |
| Title of publication | Hydrogen-bonded assembly in six closely related pyrazolo[3,4-<i>b</i>]pyridine derivatives; a simple chain, three types of chains of rings and a complex sheet structure |
| Authors of publication | Quiroga, Jairo; Díaz, Yurina; Cobo, Justo; Glidewell, Christopher |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 1 |
| Pages of publication | o12 - o18 |
| a | 9.3826 ± 0.0011 Å |
| b | 9.7781 ± 0.0012 Å |
| c | 10.1072 ± 0.0006 Å |
| α | 108.077 ± 0.01° |
| β | 99.353 ± 0.009° |
| γ | 90.911 ± 0.01° |
| Cell volume | 867.61 ± 0.17 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0579 |
| Residual factor for significantly intense reflections | 0.036 |
| Weighted residual factors for significantly intense reflections | 0.0701 |
| Weighted residual factors for all reflections included in the refinement | 0.0774 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.048 |
| 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. |
2018362.cif 2018362.hkl |
| 180852 | 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 2/01/83. |
2018362.cif 2018362.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. |
2018362.cif 2018362.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2018362.cif 2018362.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. | 2018362.cif 2018362.hkl |
| 34292 | 2012-02-14 | hkl/ Adding Fobs data for the recently deposited IUCr structures. |
2018362.cif 2018362.hkl |
| 32401 | 2012-02-08 | ../uploads/cif-deposit/cod/cif Adding structures of 2018359, 2018360, 2018361, 2018362, 2018363, 2018364 via cif-deposit CGI script. |
2018362.cif |
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Users of the data should acknowledge the original authors of the
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