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Information card for entry 4508207
Preview
| Coordinates | 4508207.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 1-(5-(pyren-1-yl)-3-phenyl-4,5-dihydropyrazol-1-yl)ethanone chloroform solvate |
|---|---|
| Formula | C28 H21 Cl3 N2 O |
| Calculated formula | C28 H21 Cl3 N2 O |
| SMILES | O=C(N1N=C(CC1c1ccc2c3c1ccc1c3c(cc2)ccc1)c1ccccc1)C.C(Cl)(Cl)Cl |
| Title of publication | Regulation of Arrangements of Pyrene Fluorophores via Solvates and Cocrystals for Fluorescence Modulation |
| Authors of publication | Feng, Qi; Wang, Mingliang; Dong, Baoli; He, Jing; Xu, Chunxiang |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2013 |
| Journal volume | 13 |
| Journal issue | 10 |
| Pages of publication | 4418 |
| a | 9.358 ± 0.0019 Å |
| b | 13.305 ± 0.003 Å |
| c | 20.465 ± 0.004 Å |
| α | 95.37 ± 0.03° |
| β | 95.93 ± 0.03° |
| γ | 100.08 ± 0.03° |
| Cell volume | 2479 ± 1 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.2022 |
| Residual factor for significantly intense reflections | 0.079 |
| Weighted residual factors for significantly intense reflections | 0.128 |
| Weighted residual factors for all reflections included in the refinement | 0.1595 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.002 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301842 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure. |
4508207.cif |
| 179618 | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/82. |
4508207.cif |
| 88937 | 2013-10-09 | cif/ Adding structures of 4508207 via cif-deposit CGI script. |
4508207.cif |
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Users of the data should acknowledge the original authors of the
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