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Information card for entry 2236180
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| Coordinates | 2236180.cif |
|---|---|
| Structure factors | 2236180.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | (<i>Z</i>)-4-[(3-Aminonaphthalen-2-ylamino)(phenyl)methylidene]- 3-methyl-1-phenyl-1<i>H</i>-pyrazol-5(4<i>H</i>)-one |
|---|---|
| Formula | C27 H22 N4 O |
| Calculated formula | C27 H22 N4 O |
| SMILES | O=C1N(N=C(/C1=C(/Nc1c(cc2c(c1)cccc2)N)c1ccccc1)C)c1ccccc1 |
| Title of publication | (<i>Z</i>)-4-[(3-Aminonaphthalen-2-ylamino)(phenyl)methylidene]-3-methyl-1-phenyl-1<i>H</i>-pyrazol-5(4<i>H</i>)-one |
| Authors of publication | Zhang, Zhao; Lü, Xingqiang; Zhao, Shunsheng; Liu, Xiangrong |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 9 |
| Pages of publication | o2777 |
| a | 9.8052 ± 0.0014 Å |
| b | 18.041 ± 0.003 Å |
| c | 13.2193 ± 0.0018 Å |
| α | 90° |
| β | 110.797 ± 0.002° |
| γ | 90° |
| Cell volume | 2186.1 ± 0.6 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0672 |
| Residual factor for significantly intense reflections | 0.0416 |
| Weighted residual factors for significantly intense reflections | 0.1058 |
| Weighted residual factors for all reflections included in the refinement | 0.1229 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.065 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2236180.cif 2236180.hkl |
| 201979 | 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. |
2236180.cif 2236180.hkl |
| 181283 | 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 2/23/61. |
2236180.cif 2236180.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. |
2236180.cif 2236180.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2236180.cif 2236180.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. | 2236180.cif 2236180.hkl |
| 74188 | 2013-02-22 | hkl/ Adding the rest of the Fobs data for the structures publishe din the IUCr journals in 2012 and in January of 2013. |
2236180.cif 2236180.hkl |
| 69740 | 2012-12-21 | cif/ Adding structures of 2236180 via cif-deposit CGI script. |
2236180.cif |
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Users of the data should acknowledge the original authors of the
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