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Information card for entry 2232729
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| Coordinates | 2232729.cif |
|---|---|
| Structure factors | 2232729.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 2-[(3,5-Dimethyl-1-phenyl-1<i>H</i>-pyrazol-4-yl)methylidene]indan-1,3-dione |
|---|---|
| Formula | C21 H16 N2 O2 |
| Calculated formula | C21 H16 N2 O2 |
| SMILES | O=C1C(=C\c2c(nn(c2C)c2ccccc2)C)/C(=O)c2c1cccc2 |
| Title of publication | 2-[(3,5-Dimethyl-1-phenyl-1<i>H</i>-pyrazol-4-yl)methylidene]indan-1,3-dione |
| Authors of publication | Asiri, Abdullah M.; Al-Youbi, Abdulrahman O.; Khan, Salman A.; Tahir, M. Nawaz |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 12 |
| Pages of publication | o3419 |
| a | 14.6655 ± 0.0003 Å |
| b | 7.8902 ± 0.0002 Å |
| c | 28.6651 ± 0.0007 Å |
| α | 90° |
| β | 98.251 ± 0.001° |
| γ | 90° |
| Cell volume | 3282.61 ± 0.13 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0661 |
| Residual factor for significantly intense reflections | 0.0418 |
| Weighted residual factors for significantly intense reflections | 0.0979 |
| Weighted residual factors for all reflections included in the refinement | 0.1121 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.01 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
2232729.cif 2232729.hkl |
| 181249 | 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 2/23/27. |
2232729.cif 2232729.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. |
2232729.cif 2232729.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2232729.cif 2232729.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. | 2232729.cif 2232729.hkl |
| 31968 | 2012-01-03 | hkl/ Adding automatically assigned IUCr Fobs data for the rest of the year 2001 structures. |
2232729.cif 2232729.hkl |
| 31607 | 2012-01-02 | ../uploads/cif-deposit/cod/cif Adding structures of 2232729 via cif-deposit CGI script. |
2232729.cif |
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Users of the data should acknowledge the original authors of the
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