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Information card for entry 1513755
Preview
| Coordinates | 1513755.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C22 H16 N2 |
|---|---|
| Calculated formula | C22 H16 N2 |
| SMILES | [N](c1ccc(NC)c2c1C1c3ccccc3C2c2ccccc12)#[C] |
| Title of publication | Effects of iptycene scaffolds on the photoluminescence of N,N-dimethylaminobenzonitrile and its analogues. |
| Authors of publication | Tan, Wei Shyang; Prabhakar, Ch; Liu, Yi-Hung; Peng, Shie-Ming; Yang, Jye-Shane |
| Journal of publication | Photochemical & photobiological sciences : Official journal of the European Photochemistry Association and the European Society for Photobiology |
| Year of publication | 2014 |
| Journal volume | 13 |
| Journal issue | 2 |
| Pages of publication | 211 - 223 |
| a | 9.0125 ± 0.0003 Å |
| b | 11.4927 ± 0.0004 Å |
| c | 16.4078 ± 0.0006 Å |
| α | 90° |
| β | 103.974 ± 0.003° |
| γ | 90° |
| Cell volume | 1649.19 ± 0.1 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0637 |
| Residual factor for significantly intense reflections | 0.0593 |
| Weighted residual factors for significantly intense reflections | 0.189 |
| Weighted residual factors for all reflections included in the refinement | 0.196 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.99 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301776 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure. |
1513755.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1513755.cif |
| 105762 | 2014-03-12 | cif/ Adding structures of 1513755, 1513756, 1513757, 1513758, 1513759, 1513760 via cif-deposit CGI script. |
1513755.cif |
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Users of the data should acknowledge the original authors of the
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