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Information card for entry 2231897
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| Coordinates | 2231897.cif |
|---|---|
| Structure factors | 2231897.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 3-(4-Bromophenyl)-1-phenyl-1<i>H</i>-pyrazole-4-carbaldehyde |
|---|---|
| Formula | C16 H11 Br N2 O |
| Calculated formula | C16 H11 Br N2 O |
| SMILES | Brc1ccc(cc1)c1nn(c2ccccc2)cc1C=O |
| Title of publication | 3-(4-Bromophenyl)-1-phenyl-1<i>H</i>-pyrazole-4-carbaldehyde |
| Authors of publication | Prasath, R.; Bhavana, P.; Ng, Seik Weng; Tiekink, Edward R. T. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 10 |
| Pages of publication | o2650 |
| a | 17.7233 ± 0.0004 Å |
| b | 3.863 ± 0.0001 Å |
| c | 20.4224 ± 0.0005 Å |
| α | 90° |
| β | 110.137 ± 0.003° |
| γ | 90° |
| Cell volume | 1312.75 ± 0.06 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0261 |
| Residual factor for significantly intense reflections | 0.0253 |
| Weighted residual factors for significantly intense reflections | 0.0687 |
| Weighted residual factors for all reflections included in the refinement | 0.0692 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.024 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201979 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/23 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2231897.cif 2231897.hkl |
| 181240 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/18. |
2231897.cif 2231897.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2231897.cif 2231897.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2231897.cif 2231897.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. | 2231897.cif 2231897.hkl |
| 29951 | 2011-11-08 | hkl/ Adding the most recent Fobs data from the IUCr journals. |
2231897.cif 2231897.hkl |
| 29160 | 2011-11-02 | ../uploads/cif-deposit/cod/cif Adding structures of 2231897 via cif-deposit CGI script. |
2231897.cif |
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Users of the data should acknowledge the original authors of the
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