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Information card for entry 4508206
Preview
| Coordinates | 4508206.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C27 H20 N2 O |
|---|---|
| Calculated formula | C27 H20 N2 O |
| SMILES | O=C(N1N=C(CC1c1ccc2c3c4c(cc2)cccc4ccc13)c1ccccc1)C |
| 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 | 30.305 ± 0.006 Å |
| b | 8.042 ± 0.0016 Å |
| c | 21.397 ± 0.004 Å |
| α | 90° |
| β | 129.08 ± 0.03° |
| γ | 90° |
| Cell volume | 4048 ± 2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.1367 |
| Residual factor for significantly intense reflections | 0.0642 |
| Weighted residual factors for significantly intense reflections | 0.1317 |
| Weighted residual factors for all reflections included in the refinement | 0.1572 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.001 |
| 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. |
4508206.cif |
| 288253 | 2023-12-12 | cif/ Corrected the misspelt variants of the '_diffrn_measurement_device_type' data name in entries 1514541, 4000975, 4001452, 4508206. Changed data name '_co_computing_molecular_graphics' to '_computing_molecular_graphics' in entry 4000975. |
4508206.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. |
4508206.cif |
| 88935 | 2013-10-09 | cif/ Adding structures of 4508206 via cif-deposit CGI script. |
4508206.cif |
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Users of the data should acknowledge the original authors of the
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