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Information card for entry 4513350
Preview
| Coordinates | 4513350.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 3-(4-bromo-phenyl)-2-methyl-4phenyl-2,3,3a,4-tetrahydro-chromeno [4,30c]pyrazole |
|---|---|
| Formula | C23 H19 Br N2 O |
| Calculated formula | C23 H19 Br N2 O |
| SMILES | Brc1ccc([C@@H]2N(N=C3[C@H]2[C@H](Oc2ccccc32)c2ccccc2)C)cc1.Brc1ccc([C@H]2N(N=C3[C@@H]2[C@@H](Oc2ccccc32)c2ccccc2)C)cc1 |
| 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 | 9.1712 ± 0.0005 Å |
| b | 10.0227 ± 0.0008 Å |
| c | 12.0716 ± 0.0006 Å |
| α | 92.457 ± 0.005° |
| β | 93.992 ± 0.004° |
| γ | 116.765 ± 0.007° |
| Cell volume | 984.9 ± 0.12 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0288 |
| Residual factor for significantly intense reflections | 0.0257 |
| Weighted residual factors for significantly intense reflections | 0.0712 |
| Weighted residual factors for all reflections included in the refinement | 0.0716 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.173 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
4513350.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. |
4513350.cif |
| 139766 | 2015-06-30 | cif/ Adding structures of 4513350 via cif-deposit CGI script. |
4513350.cif |
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Users of the data should acknowledge the original authors of the
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