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Information card for entry 1518736
Preview
| Coordinates | 1518736.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C55 H48 N2 O3 |
|---|---|
| Calculated formula | C55 H48 N2 O3 |
| SMILES | O(c1c(/C=C/c2ccc(N(c3ccccc3)c3ccccc3)cc2)cc(OC)c(c1)/C=C/c1ccc(N(c2ccccc2)c2ccccc2)cc1)C.O(c1ccccc1)C |
| Title of publication | Comparison between Theoretically and Experimentally Determined Electronic Properties: Applications to Two-Photon Singlet Oxygen Sensitizers. |
| Authors of publication | Nielsen, Christian Benedikt Orea; Sørensen, Henning Osholm; Kongsted, Jacob |
| Journal of publication | The journal of physical chemistry. A |
| Year of publication | 2015 |
| Journal volume | 119 |
| Journal issue | 10 |
| Pages of publication | 1906 - 1916 |
| a | 10.069 ± 0.004 Å |
| b | 13.876 ± 0.003 Å |
| c | 16.5 ± 0.006 Å |
| α | 109.803 ± 0.019° |
| β | 94.46 ± 0.02° |
| γ | 103.692 ± 0.02° |
| Cell volume | 2075.7 ± 1.3 Å3 |
| Cell temperature | 122 ± 1 K |
| Ambient diffraction temperature | 122 ± 1 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 | 0.0733 |
| Residual factor for significantly intense reflections | 0.0501 |
| Weighted residual factors for significantly intense reflections | 0.1116 |
| Weighted residual factors for all reflections included in the refinement | 0.1255 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.055 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
1518736.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. |
1518736.cif |
| 134846 | 2015-04-04 | cif/ Updating files of 1518735, 1518736, 1518737 Original log message: Adding full bibliography for 1518735--1518737.cif. |
1518736.cif |
| 132019 | 2015-02-19 | cif/ Adding structures of 1518736 via cif-deposit CGI script. |
1518736.cif |
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Users of the data should acknowledge the original authors of the
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