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Information card for entry 2235981
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| Coordinates | 2235981.cif |
|---|---|
| Structure factors | 2235981.hkl |
| Original IUCr paper | HTML |
| Chemical name | 3,5-Diphenyl-1-(quinolin-2-yl)-4,5-dihydro-1<i>H</i>-pyrazol-5-ol |
|---|---|
| Formula | C24 H19 N3 O |
| Calculated formula | C24 H19 N3 O |
| SMILES | OC1(N(N=C(C1)c1ccccc1)c1nc2ccccc2cc1)c1ccccc1 |
| Title of publication | 3,5-Diphenyl-1-(quinolin-2-yl)-4,5-dihydro-1<i>H</i>-pyrazol-5-ol |
| Authors of publication | Najib, Muhd. Hidayat bin; Tan, Ai Ling; Young, David J.; Ng, Seik Weng; Tiekink, Edward R. T. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 8 |
| Pages of publication | o2310 - o2311 |
| a | 30.505 ± 0.002 Å |
| b | 7.8881 ± 0.0004 Å |
| c | 16.5191 ± 0.0012 Å |
| α | 90° |
| β | 113.718 ± 0.009° |
| γ | 90° |
| Cell volume | 3639.2 ± 0.5 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0608 |
| Residual factor for significantly intense reflections | 0.0483 |
| Weighted residual factors for significantly intense reflections | 0.1213 |
| Weighted residual factors for all reflections included in the refinement | 0.13 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.066 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181281 (current) | 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 2/23/59. |
2235981.cif 2235981.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. |
2235981.cif 2235981.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2235981.cif 2235981.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. | 2235981.cif 2235981.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2235981.cif 2235981.hkl |
| 66067 | 2012-09-06 | cif/ Adding structures of 2235981 via cif-deposit CGI script. |
2235981.cif |
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Users of the data should acknowledge the original authors of the
structural data.