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Information card for entry 4513123
Preview
| Coordinates | 4513123.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C22 H23 N O4 |
|---|---|
| Calculated formula | C22 H23 N O4 |
| SMILES | c12c(c(c3ccccc3c1C(=O)OCC)NC(=O)OCCCC)cccc2 |
| Title of publication | Pairwise Packing of Anthracene Fluorophore: Hydrogen-Bonding-Assisted Dimer Emission in Solid State |
| Authors of publication | Hisamatsu, Shugo; Masu, Hyuma; Takahashi, Masahiro; Kishikawa, Keiki; Kohmoto, Shigeo |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2015 |
| Journal volume | 15 |
| Journal issue | 5 |
| Pages of publication | 2291 |
| a | 8.3291 ± 0.0007 Å |
| b | 9.2616 ± 0.0008 Å |
| c | 24.507 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1890.5 ± 0.3 Å3 |
| Cell temperature | 173 K |
| Ambient diffraction temperature | 173 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0507 |
| Residual factor for significantly intense reflections | 0.0387 |
| Weighted residual factors for significantly intense reflections | 0.0966 |
| Weighted residual factors for all reflections included in the refinement | 0.1116 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301843 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure. |
4513123.cif |
| 176428 | 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. |
4513123.cif |
| 137833 | 2015-06-04 | cif/ Adding structures of 4513119, 4513120, 4513121, 4513122, 4513123, 4513124, 4513125, 4513126, 4513127, 4513128, 4513129, 4513130 via cif-deposit CGI script. |
4513123.cif |
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Users of the data should acknowledge the original authors of the
structural data.