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Information card for entry 4513345
Preview
| Coordinates | 4513345.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 2-methyl-3,4-diphenyl-2,3,3a,4-tetrahydro- chromeno[4,3-c]pyrazole |
|---|---|
| Formula | C23 H20 N2 O |
| Calculated formula | C23 H20 N2 O |
| SMILES | O1c2ccccc2C2[C@@H]([C@H]1c1ccccc1)[C@H](c1ccccc1)N(N=2)C.O1c2ccccc2C2[C@H]([C@@H]1c1ccccc1)[C@@H](c1ccccc1)N(N=2)C |
| Title of publication | Role of Crystal Packing and Weak Intermolecular Interactions in the Solid State Fluorescence ofN-Methylpyrazoline Derivatives |
| Authors of publication | Kupcewicz, Bogumiła; Małecka, Magdalena |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2015 |
| Journal volume | 15 |
| Journal issue | 8 |
| Pages of publication | 3893 |
| a | 8.947 ± 0.006 Å |
| b | 10.051 ± 0.003 Å |
| c | 11.786 ± 0.003 Å |
| α | 103.92 ± 0.05° |
| β | 93.69 ± 0.03° |
| γ | 117.43 ± 0.03° |
| Cell volume | 894 ± 0.8 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0416 |
| Residual factor for significantly intense reflections | 0.037 |
| Weighted residual factors for significantly intense reflections | 0.0928 |
| Weighted residual factors for all reflections included in the refinement | 0.0961 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
| Diffraction radiation wavelength | 0.6 Å |
| Diffraction radiation type | synchrotron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176428 (current) | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
4513345.cif |
| 154565 | 2015-09-05 | cif/ Updating files of 4513345, 4513346, 4513347, 4513348, 4513349, 4513350 Original log message: Adding full bibliography for 4513345--4513350.cif. |
4513345.cif |
| 139761 | 2015-06-30 | cif/ Adding structures of 4513345 via cif-deposit CGI script. |
4513345.cif |
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Users of the data should acknowledge the original authors of the
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