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Information card for entry 1513760
Preview
| Coordinates | 1513760.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C41.5 H27 Cl N2 |
|---|---|
| Calculated formula | C41.5 H27 Cl N2 |
| SMILES | N(c1c2c(c(c3c1C1c4ccccc4C3c3ccccc13)C#N)C1c3c(C2c2c1cccc2)cccc3)c1ccccc1.ClCCl |
| 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 | 11.7562 ± 0.0004 Å |
| b | 16.1045 ± 0.0004 Å |
| c | 17.9894 ± 0.0004 Å |
| α | 91.242 ± 0.002° |
| β | 100.219 ± 0.002° |
| γ | 104.494 ± 0.003° |
| Cell volume | 3237.37 ± 0.16 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1474 |
| Residual factor for significantly intense reflections | 0.1122 |
| Weighted residual factors for significantly intense reflections | 0.3451 |
| Weighted residual factors for all reflections included in the refinement | 0.3657 |
| Goodness-of-fit parameter for all reflections included in the refinement | 2.337 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (current) | 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. |
1513760.cif |
| 129586 | 2015-01-13 | cif/1 Fixing Z values and formulae for several entries |
1513760.cif |
| 105762 | 2014-03-12 | cif/ Adding structures of 1513755, 1513756, 1513757, 1513758, 1513759, 1513760 via cif-deposit CGI script. |
1513760.cif |
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Users of the data should acknowledge the original authors of the
structural data.